GENERAL INFO

Title: Dimethylvinphos_E_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384935
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 1.724953
Cl2 C15 1.727039
Cl3 C16 1.715919
P4 O5 1.616045
P4 O8 1.474900
P4 O6 1.586048
P4 O7 1.579393
O5 C10 1.385722
O6 C17 1.435424
O7 C18 1.435002
C9 C12 1.391871
C9 C11 1.392432
C9 C10 1.474742
C10 C16 1.324905
C11 C13 1.385141
C12 C14 1.383460
C12 H19 1.082159
C13 H20 1.081133
C13 C15 1.385154
C14 C15 1.385109
C14 H21 1.080884
C16 H22 1.082093
C17 H23 1.089736
C17 H24 1.089324
C17 H25 1.086191
C18 H26 1.088516
C18 H28 1.086304
C18 H27 1.089464

Solvation input

CPCM Dielectric -0.03147375Eh

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 -2410.14286710 Eh
Nuclear Repulsion 2017.86810044 Eh
Electronic Energy -4428.01096753 Eh
One Electron Energy -7335.34566795 Eh
Two Electron Energy 2907.33470042 Eh
Potential Energy -4814.63179666 Eh
Kinetic Energy 2404.48892956 Eh
Virial Ratio 2.00235141
Dispersion correction -0.017866270 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.64731 12.46506 0.81776
y -12.26236 12.07860 -0.18376
z 1.52822 -0.51505 1.01317
μ [Debye] 3.34225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1428671 Eh
Final Single Point Energy -2410.16073337
CPCM Dielectric -0.03147375 Eh
Nuclear Repulsion 2017.86810044 Eh
Dispersion correction -0.017866270 Eh

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