GENERAL INFO

Title: Heptenophos_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383150
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 1.703427
P2 O4 1.581868
P2 O3 1.612802
P2 O6 1.474720
P2 O5 1.586383
O3 C10 1.359372
O4 C14 1.438467
O5 C15 1.436577
C7 C10 1.503530
C7 H16 1.089801
C7 C8 1.571393
C7 C9 1.536641
C8 C12 1.495731
C8 H17 1.091339
C8 C11 1.508090
C9 H19 1.092341
C9 C13 1.501999
C9 H18 1.092494
C10 C11 1.325873
C12 C13 1.329726
C12 H20 1.082229
C13 H21 1.083146
C14 H24 1.088943
C14 H22 1.085847
C14 H23 1.089235
C15 H25 1.086764
C15 H27 1.090539
C15 H26 1.089566

Solvation input

CPCM Dielectric -0.02923665Eh

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 -1452.77495863 Eh
Nuclear Repulsion 1336.22482278 Eh
Electronic Energy -2788.99978141 Eh
One Electron Energy -4653.60091087 Eh
Two Electron Energy 1864.60112946 Eh
Potential Energy -2901.28273236 Eh
Kinetic Energy 1448.50777373 Eh
Virial Ratio 2.00294592
Dispersion correction -0.012590921 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.24098 2.64208 0.40110
y 11.98528 -9.48255 2.50273
z 13.06605 -12.00109 1.06496
μ [Debye] 6.98818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77495863 Eh
Final Single Point Energy -1452.78754956
CPCM Dielectric -0.02923665 Eh
Nuclear Repulsion 1336.22482278 Eh
Dispersion correction -0.012590921 Eh

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