GENERAL INFO

Title: Heptenophos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383187
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 1.699890
P2 O6 1.463740
P2 O5 1.585095
P2 O3 1.614773
P2 O4 1.602719
O3 C10 1.349566
O4 C14 1.424895
O5 C15 1.423267
C7 C10 1.506475
C7 C8 1.568773
C7 H16 1.090505
C7 C9 1.537531
C8 H17 1.092678
C8 C11 1.508072
C8 C12 1.496058
C9 H19 1.093501
C9 H18 1.091765
C9 C13 1.502574
C10 C11 1.327052
C12 H20 1.081572
C12 C13 1.328211
C13 H21 1.082579
C14 H23 1.087098
C14 H22 1.091068
C14 H24 1.089431
C15 H26 1.089795
C15 H27 1.091112
C15 H25 1.087042

Total SCF energy

Value Units
Total Energy -1452.76459199 Eh
Nuclear Repulsion 1334.36523267 Eh
Electronic Energy -2787.12982466 Eh
One Electron Energy -4649.48807664 Eh
Two Electron Energy 1862.35825198 Eh
Potential Energy -2901.31230454 Eh
Kinetic Energy 1448.54771255 Eh
Virial Ratio 2.00291111
Dispersion correction -0.012489504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.04174 2.65813 -0.38360
y 4.42983 -2.97157 1.45826
z 14.63212 -14.08566 0.54647
μ [Debye] 4.07664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76459199 Eh
Final Single Point Energy -1452.77708149
Nuclear Repulsion 1334.36523267 Eh
Dispersion correction -0.012489504 Eh

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