GENERAL INFO

Title: Dimethylvinphos_E_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384917
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 1.726185
Cl2 C15 1.726082
Cl3 C16 1.716350
P4 O8 1.474562
P4 O7 1.587378
P4 O5 1.612011
P4 O6 1.584923
O5 C10 1.386069
O6 C17 1.437944
O7 C18 1.436668
C9 C12 1.391009
C9 C10 1.472661
C9 C11 1.392290
C10 C16 1.325679
C11 C13 1.384070
C12 H19 1.081567
C12 C14 1.384274
C13 C15 1.385472
C13 H20 1.081048
C14 C15 1.385270
C14 H21 1.080894
C16 H22 1.081704
C17 H23 1.089438
C17 H25 1.085967
C17 H24 1.089404
C18 H28 1.089849
C18 H27 1.088994
C18 H26 1.086153

Solvation input

CPCM Dielectric -0.03185330Eh

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 -2410.14372299 Eh
Nuclear Repulsion 1965.04371432 Eh
Electronic Energy -4375.18743731 Eh
One Electron Energy -7229.73637240 Eh
Two Electron Energy 2854.54893508 Eh
Potential Energy -4814.63141956 Eh
Kinetic Energy 2404.48769656 Eh
Virial Ratio 2.00235228
Dispersion correction -0.016409329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.01502 20.27404 -0.74098
y -9.58124 8.93619 -0.64505
z -4.07554 1.83618 -2.23935
μ [Debye] 6.21564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14372299 Eh
Final Single Point Energy -2410.16013232
CPCM Dielectric -0.0318533 Eh
Nuclear Repulsion 1965.04371432 Eh
Dispersion correction -0.016409329 Eh

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