GENERAL INFO

Title: Dimethylvinphos_Z_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384840
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 1.724491
Cl2 C15 1.726622
Cl3 C16 1.717367
P4 O8 1.476886
P4 O7 1.580295
P4 O6 1.581200
P4 O5 1.623719
O5 C10 1.370654
O6 C17 1.436898
O7 C18 1.438436
C9 C11 1.394839
C9 C12 1.391401
C9 C10 1.474493
C10 C16 1.326051
C11 C13 1.383735
C12 C14 1.384250
C12 H19 1.081645
C13 C15 1.386359
C13 H20 1.081203
C14 H21 1.080828
C14 C15 1.384604
C16 H22 1.080426
C17 H23 1.089147
C17 H25 1.089325
C17 H24 1.085999
C18 H26 1.089788
C18 H28 1.089098
C18 H27 1.085892

Solvation input

CPCM Dielectric -0.02867715Eh

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 -2410.14580040 Eh
Nuclear Repulsion 1998.51115711 Eh
Electronic Energy -4408.65695750 Eh
One Electron Energy -7297.18218776 Eh
Two Electron Energy 2888.52523026 Eh
Potential Energy -4814.65021885 Eh
Kinetic Energy 2404.50441846 Eh
Virial Ratio 2.00234617
Dispersion correction -0.017376008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.59416 9.08924 0.49508
y 6.63275 -6.46570 0.16705
z 9.44481 -9.23713 0.20768
μ [Debye] 1.42917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1458004 Eh
Final Single Point Energy -2410.1631764
CPCM Dielectric -0.02867715 Eh
Nuclear Repulsion 1998.51115711 Eh
Dispersion correction -0.017376008 Eh

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