GENERAL INFO

Title: Dimethylvinphos_E_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384954
Program: Orca 5.0.2 - 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 1.726626
Cl2 C15 1.726503
Cl3 C16 1.719878
P4 O8 1.475518
P4 O6 1.581351
P4 O5 1.617965
P4 O7 1.584045
O5 C10 1.376185
O6 C17 1.436718
O7 C18 1.438425
C9 C12 1.390938
C9 C10 1.472492
C9 C11 1.392087
C10 C16 1.328186
C11 C13 1.384461
C12 C14 1.383458
C12 H19 1.081771
C13 C15 1.385533
C13 H20 1.081201
C14 H21 1.080789
C14 C15 1.385170
C16 H22 1.081860
C17 H25 1.088574
C17 H24 1.086486
C17 H23 1.088928
C18 H27 1.089448
C18 H28 1.089316
C18 H26 1.086050

Solvation input

CPCM Dielectric -0.02902522Eh

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 -2410.14289915 Eh
Nuclear Repulsion 1941.79248048 Eh
Electronic Energy -4351.93537963 Eh
One Electron Energy -7184.17161429 Eh
Two Electron Energy 2832.23623466 Eh
Potential Energy -4814.62484539 Eh
Kinetic Energy 2404.48194625 Eh
Virial Ratio 2.00235433
Dispersion correction -0.015061296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.06564 21.18757 -0.87807
y -2.48027 2.43966 -0.04061
z 6.92547 -5.46272 1.46275
μ [Debye] 4.33769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14289915 Eh
Final Single Point Energy -2410.15796044
CPCM Dielectric -0.02902522 Eh
Nuclear Repulsion 1941.79248048 Eh
Dispersion correction -0.015061296 Eh

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