FISICOQUMICAIII

Teoradeorbitalesmoleculares

Es un modelo para interpretar los enlaces

qumicos, los cuales a su vez determinan
la geometra molecular y los cambios
energticos en reacciones qumicas;
tienen un papel relevante en los
mecanismos de reaccin, las tcnicas
espectroscpicas,etc.
 OrbitalesAtmicos

Orbitalessyp,principalmente.

Soloorbitalesdevalencia,porsimplicidad:

H1s(uno)
C2s,2p(cuatro)
S3s,3p(cuatro)
Cr4s,4p,3d(nueve)
 OrbitalesMoleculares

Seformancomocombinacioneslineales
deorbitalesatmicos.

Molculadehidrgeno:H1H2
Orbitalesatmicos:1s1,1s2

1 Zr
Z3
( )

2 a
1s = e E1s =13.6 eV
a3

Combinacioneslineales(2):

OM 1=c 11 [1s1 ]c 12 [1s2 ]

OM 2=c 21 [1s1 ]c 22 [1s2 ]

 ******************************************
Gaussian 09: IA32W-G09RevC.01 23-Sep-2011
06-Sep-2012
******************************************

------------------
# PM6 Opt Pop=Full
------------------

Charge = 0 Multiplicity = 1

Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.381870
2 1 0 0.000000 0.000000 -0.381870
---------------------------------------------------------------------

Molecular Orbital Coefficients:

1 2
(SGG)--O (SGU)--V
Eigenvalues -- -0.55279 0.25714
1 1 H 1S 0.70711 0.70711
2 2 H 1S 0.70711 -0.70711

1hartee = 1 UA = 27.2114 eV = 627.51 kcal/mol

OM2

-13.7 eV

OM1
1s 1s

H2O

------------------
# PM6 Opt Pop=Full
------------------

Charge = 0 Multiplicity = 1

4 alpha electrons 4 beta electrons

Distance matrix (angstroms):

1 2 3
1 O 0.000000
2 H 0.949105 0.000000
3 H 0.949106 1.530695 0.000000

Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.112258 0.000000
2 1 0 0.765348 -0.449030 0.000000
3 1 0 -0.765348 -0.449031 0.000000
---------------------------------------------------------------------

Molecular Orbital Coefficients:

1 2 3 4 5
O O O O V
Eigenvalues -- -1.11721 -0.69747 -0.51868 -0.43744 0.14940
1 1 O 1S 0.82886 0.00000 0.43956 0.00000 -0.34608
2 1PX 0.00000 0.81291 0.00000 0.00000 0.00000
3 1PY -0.24519 0.00000 0.84145 0.00000 0.48150
4 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000
5 2 H 1S 0.35558 0.41181 -0.22221 0.00000 0.56938
6 3 H 1S 0.35558 -0.41181 -0.22221 0.00000 0.56938
6
V
Eigenvalues -- 0.22185
1 1 O 1S 0.00000
2 1PX 0.58239
3 1PY 0.00000
4 1PZ 0.00000
5 2 H 1S -0.57482
6 3 H 1S 0.57481
NO

--------------------
# ropm6 Opt Pop=full
--------------------

Charge = 0 Multiplicity = 2

6 alpha electrons 5 beta electrons

Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.529639
2 7 0 0.000000 0.000000 -0.605302
---------------------------------------------------------------------

Molecular Orbital Coefficients:

1 2 3 4 5
O O O O O
Eigenvalues -- -1.35179 -0.86001 -0.63161 -0.60625 -0.51338
1 1 O 1S 0.69247 0.63685 0.00000 0.00000 -0.23003
2 1PX 0.00000 0.00000 0.79737 0.00000 0.00000
3 1PY 0.00000 0.00000 0.00000 0.79990 0.00000
4 1PZ -0.36680 0.46020 0.00000 0.00000 -0.50959
5 2 N 1S 0.47098 -0.61692 0.00000 0.00000 -0.57360
6 1PX 0.00000 0.00000 0.60349 0.00000 0.00000
7 1PY 0.00000 0.00000 0.00000 0.60013 0.00000
8 1PZ 0.40512 0.04533 0.00000 0.00000 0.59865
6 7 8
O V V
Eigenvalues -- -0.11051 -0.03395 0.10560
1 1 O 1S 0.00000 0.00000 -0.24900
2 1PX 0.00000 -0.60349 0.00000
3 1PY -0.60013 0.00000 0.00000
4 1PZ 0.00000 0.00000 0.62769
5 2 N 1S 0.00000 0.00000 0.26184
6 1PX 0.00000 0.79737 0.00000
7 1PY 0.79990 0.00000 0.00000
8 1PZ 0.00000 0.00000 0.68952