GENERAL INFO

Title: Dimethylvinphos_E_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384922
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 1.725299
Cl2 C15 1.726562
Cl3 C16 1.715275
P4 O6 1.577527
P4 O8 1.475251
P4 O7 1.581936
P4 O5 1.623709
O5 C10 1.382256
O6 C17 1.436257
O7 C18 1.436887
C9 C11 1.392492
C9 C10 1.475871
C9 C12 1.392919
C10 C16 1.324904
C11 C13 1.385768
C12 C14 1.383130
C12 H19 1.081912
C13 H20 1.081077
C13 C15 1.384699
C14 H21 1.080867
C14 C15 1.385426
C16 H22 1.082615
C17 H23 1.086199
C17 H24 1.088722
C17 H25 1.089397
C18 H27 1.089478
C18 H26 1.086119
C18 H28 1.089237

Solvation input

CPCM Dielectric -0.03065169Eh

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 -2410.14275023 Eh
Nuclear Repulsion 1945.23376139 Eh
Electronic Energy -4355.37651162 Eh
One Electron Energy -7190.51419297 Eh
Two Electron Energy 2835.13768134 Eh
Potential Energy -4814.61805737 Eh
Kinetic Energy 2404.47530713 Eh
Virial Ratio 2.00235704
Dispersion correction -0.015355028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.17035 20.92149 -1.24886
y -7.06323 7.97567 0.91244
z 8.36200 -6.93131 1.43069
μ [Debye] 5.35535

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14275023 Eh
Final Single Point Energy -2410.15810526
CPCM Dielectric -0.03065169 Eh
Nuclear Repulsion 1945.23376139 Eh
Dispersion correction -0.015355028 Eh

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