GENERAL INFO

Title: Heptenophos_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383146
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 1.703872
P2 O3 1.613025
P2 O6 1.474853
P2 O4 1.586209
P2 O5 1.580216
O3 C10 1.357295
O4 C14 1.436966
O5 C15 1.439382
C7 C10 1.503266
C7 C9 1.536791
C7 C8 1.571408
C7 H16 1.089925
C8 H17 1.091283
C8 C12 1.495198
C8 C11 1.507987
C9 C13 1.502237
C9 H19 1.092413
C9 H18 1.093171
C10 C11 1.325645
C12 C13 1.329738
C12 H20 1.082162
C13 H21 1.083095
C14 H24 1.086206
C14 H22 1.089814
C14 H23 1.089187
C15 H26 1.089136
C15 H25 1.085722
C15 H27 1.089531

Solvation input

CPCM Dielectric -0.03141096Eh

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 -1452.77539529 Eh
Nuclear Repulsion 1337.35446724 Eh
Electronic Energy -2790.12986253 Eh
One Electron Energy -4655.80803718 Eh
Two Electron Energy 1865.67817465 Eh
Potential Energy -2901.28813775 Eh
Kinetic Energy 1448.51274246 Eh
Virial Ratio 2.00294278
Dispersion correction -0.012779975 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.42506 2.94797 0.52290
y 12.86802 -10.46187 2.40615
z 15.64349 -13.87290 1.77059
μ [Debye] 7.70880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77539529 Eh
Final Single Point Energy -1452.78817526
CPCM Dielectric -0.03141096 Eh
Nuclear Repulsion 1337.35446724 Eh
Dispersion correction -0.012779975 Eh

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