GENERAL INFO

Title: Heptenophos_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383195
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 1.700426
P2 O6 1.469481
P2 O5 1.589181
P2 O3 1.614325
P2 O4 1.586627
O3 C10 1.350576
O4 C14 1.424507
O5 C15 1.423883
C7 C10 1.504431
C7 C9 1.534942
C7 C8 1.568735
C7 H16 1.090068
C8 H17 1.092531
C8 C11 1.508825
C8 C12 1.496745
C9 C13 1.502368
C9 H19 1.092426
C9 H18 1.091647
C10 C11 1.326804
C12 C13 1.328501
C12 H20 1.081563
C13 H21 1.082877
C14 H24 1.090738
C14 H23 1.090092
C14 H22 1.087035
C15 H26 1.090881
C15 H27 1.087098
C15 H25 1.090119

Total SCF energy

Value Units
Total Energy -1452.76643936 Eh
Nuclear Repulsion 1326.49549525 Eh
Electronic Energy -2779.26193461 Eh
One Electron Energy -4634.04769290 Eh
Two Electron Energy 1854.78575829 Eh
Potential Energy -2901.33537545 Eh
Kinetic Energy 1448.56893609 Eh
Virial Ratio 2.00289769
Dispersion correction -0.011816892 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.84572 3.16884 -0.67689
y 11.84732 -11.45207 0.39526
z -9.20575 8.88666 -0.31909
μ [Debye] 2.15112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76643936 Eh
Final Single Point Energy -1452.77825625
Nuclear Repulsion 1326.49549525 Eh
Dispersion correction -0.011816892 Eh

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