GENERAL INFO

Title: Heptenophos_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383191
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 1.698041
P2 O4 1.604030
P2 O3 1.610103
P2 O6 1.463191
P2 O5 1.589543
O3 C10 1.348106
O4 C14 1.425105
O5 C15 1.423754
C7 C10 1.504182
C7 C9 1.536165
C7 C8 1.568534
C7 H16 1.090196
C8 C12 1.495949
C8 H17 1.092294
C8 C11 1.509214
C9 H19 1.092945
C9 C13 1.502984
C9 H18 1.093679
C10 C11 1.326779
C12 C13 1.328089
C12 H20 1.081543
C13 H21 1.082640
C14 H24 1.091215
C14 H22 1.089515
C14 H23 1.087215
C15 H25 1.090699
C15 H26 1.086988
C15 H27 1.090955

Total SCF energy

Value Units
Total Energy -1452.76352345 Eh
Nuclear Repulsion 1337.26961625 Eh
Electronic Energy -2790.03313970 Eh
One Electron Energy -4655.19382877 Eh
Two Electron Energy 1865.16068907 Eh
Potential Energy -2901.32607783 Eh
Kinetic Energy 1448.56255439 Eh
Virial Ratio 2.00290010
Dispersion correction -0.012709014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.86003 3.03995 0.17992
y 11.80774 -10.22329 1.58445
z 15.97101 -14.88986 1.08115
μ [Debye] 4.89698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76352345 Eh
Final Single Point Energy -1452.77623246
Nuclear Repulsion 1337.26961625 Eh
Dispersion correction -0.012709014 Eh

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