GENERAL INFO

Title: Heptenophos_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383149
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 1.704016
P2 O4 1.582122
P2 O3 1.611600
P2 O6 1.474355
P2 O5 1.585722
O3 C10 1.358283
O4 C14 1.438487
O5 C15 1.435990
C7 C10 1.504210
C7 C9 1.536982
C7 C8 1.571870
C7 H16 1.089748
C8 C12 1.495717
C8 H17 1.091290
C8 C11 1.507927
C9 H19 1.092318
C9 C13 1.501896
C9 H18 1.092211
C10 C11 1.326058
C12 C13 1.329659
C12 H20 1.082270
C13 H21 1.083074
C14 H22 1.088833
C14 H23 1.085885
C14 H24 1.089406
C15 H26 1.086342
C15 H25 1.089658
C15 H27 1.088903

Solvation input

CPCM Dielectric -0.02944651Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77478611 Eh
Nuclear Repulsion 1334.72125091 Eh
Electronic Energy -2787.49603702 Eh
One Electron Energy -4650.59799794 Eh
Two Electron Energy 1863.10196092 Eh
Potential Energy -2901.28450089 Eh
Kinetic Energy 1448.50971477 Eh
Virial Ratio 2.00294445
Dispersion correction -0.012536662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.59174 2.95370 0.36195
y 12.41966 -9.86899 2.55067
z 13.14929 -12.04493 1.10436
μ [Debye] 7.12454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77478611 Eh
Final Single Point Energy -1452.78732278
CPCM Dielectric -0.02944651 Eh
Nuclear Repulsion 1334.72125091 Eh
Dispersion correction -0.012536662 Eh

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