GENERAL INFO

Title: Heptenophos_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383201
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 1.699580
P2 O6 1.469183
P2 O4 1.589626
P2 O3 1.614001
P2 O5 1.588578
O3 C10 1.349206
O4 C14 1.425057
O5 C15 1.425073
C7 C10 1.504980
C7 C9 1.536384
C7 C8 1.569944
C7 H16 1.091123
C8 H17 1.092546
C8 C11 1.507961
C8 C12 1.495907
C9 C13 1.502143
C9 H19 1.092781
C9 H18 1.091185
C10 C11 1.326716
C12 C13 1.328235
C12 H20 1.081596
C13 H21 1.082651
C14 H24 1.089983
C14 H23 1.086891
C14 H22 1.090836
C15 H25 1.090543
C15 H26 1.086992
C15 H27 1.090122

Total SCF energy

Value Units
Total Energy -1452.76630322 Eh
Nuclear Repulsion 1327.68552697 Eh
Electronic Energy -2780.45183019 Eh
One Electron Energy -4636.37375405 Eh
Two Electron Energy 1855.92192386 Eh
Potential Energy -2901.33098958 Eh
Kinetic Energy 1448.56468636 Eh
Virial Ratio 2.00290054
Dispersion correction -0.011900045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.85094 3.18002 -0.67091
y 10.31760 -10.18903 0.12857
z -10.50612 9.98404 -0.52208
μ [Debye] 2.18539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76630322 Eh
Final Single Point Energy -1452.77820327
Nuclear Repulsion 1327.68552697 Eh
Dispersion correction -0.011900045 Eh

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