GENERAL INFO

Title: Heptenophos_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383194
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.699554
P2 O4 1.591779
P2 O3 1.613303
P2 O6 1.463225
P2 O5 1.597928
O3 C10 1.349500
O4 C14 1.425265
O5 C15 1.425107
C7 C10 1.503832
C7 C9 1.534899
C7 H16 1.090197
C7 C8 1.569232
C8 H17 1.092472
C8 C12 1.496510
C8 C11 1.509503
C9 H19 1.093162
C9 C13 1.503102
C9 H18 1.093000
C10 C11 1.327068
C12 C13 1.328404
C12 H20 1.081615
C13 H21 1.082696
C14 H23 1.090190
C14 H22 1.087047
C14 H24 1.091115
C15 H26 1.090040
C15 H27 1.091435
C15 H25 1.087117

Total SCF energy

Value Units
Total Energy -1452.76486097 Eh
Nuclear Repulsion 1338.46116990 Eh
Electronic Energy -2791.22603088 Eh
One Electron Energy -4657.63647004 Eh
Two Electron Energy 1866.41043916 Eh
Potential Energy -2901.32780928 Eh
Kinetic Energy 1448.56294831 Eh
Virial Ratio 2.00290075
Dispersion correction -0.012537582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.65416 1.85586 0.20170
y 9.21285 -7.74738 1.46547
z 13.05516 -12.35183 0.70333
μ [Debye] 4.16339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76486097 Eh
Final Single Point Energy -1452.77739855
Nuclear Repulsion 1338.4611699 Eh
Dispersion correction -0.012537582 Eh

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