GENERAL INFO

Title: Dimethylvinphos_Z_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384851
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 1.726353
Cl2 C15 1.726213
Cl3 C16 1.717215
P4 O7 1.581022
P4 O8 1.474183
P4 O6 1.584935
P4 O5 1.619943
O5 C10 1.372754
O6 C17 1.434908
O7 C18 1.436785
C9 C10 1.474074
C9 C11 1.394825
C9 C12 1.395083
C10 C16 1.325493
C11 C13 1.387045
C12 C14 1.381288
C12 H19 1.082036
C13 H20 1.081220
C13 C15 1.383799
C14 H21 1.080762
C14 C15 1.386166
C16 H22 1.080334
C17 H23 1.089206
C17 H24 1.085950
C17 H25 1.088879
C18 H28 1.088305
C18 H27 1.086323
C18 H26 1.089463

Solvation input

CPCM Dielectric -0.03035695Eh

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 -2410.14423737 Eh
Nuclear Repulsion 1993.90140878 Eh
Electronic Energy -4404.04564615 Eh
One Electron Energy -7287.62842188 Eh
Two Electron Energy 2883.58277574 Eh
Potential Energy -4814.62907995 Eh
Kinetic Energy 2404.48484258 Eh
Virial Ratio 2.00235368
Dispersion correction -0.017355230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.50792 11.25037 -0.25755
y 6.95835 -6.93724 0.02111
z 3.59598 -5.17309 -1.57712
μ [Debye] 4.06217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14423737 Eh
Final Single Point Energy -2410.1615926
CPCM Dielectric -0.03035695 Eh
Nuclear Repulsion 1993.90140878 Eh
Dispersion correction -0.017355230 Eh

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