GENERAL INFO

Title: Dimethylvinphos_E_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384919
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 1.725283
Cl2 C15 1.726574
Cl3 C16 1.715223
P4 O7 1.583561
P4 O6 1.578933
P4 O8 1.474140
P4 O5 1.622793
O5 C10 1.378405
O6 C17 1.437174
O7 C18 1.436907
C9 C11 1.393150
C9 C10 1.473681
C9 C12 1.393370
C10 C16 1.326241
C11 C13 1.386468
C12 C14 1.382383
C12 H19 1.082546
C13 H20 1.081211
C13 C15 1.384073
C14 C15 1.385663
C14 H21 1.080732
C16 H22 1.082246
C17 H23 1.089487
C17 H24 1.086105
C17 H25 1.089103
C18 H26 1.086275
C18 H28 1.089552
C18 H27 1.089499

Solvation input

CPCM Dielectric -0.03232208Eh

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 -2410.14305632 Eh
Nuclear Repulsion 1941.06161953 Eh
Electronic Energy -4351.20467585 Eh
One Electron Energy -7181.78977423 Eh
Two Electron Energy 2830.58509838 Eh
Potential Energy -4814.61444528 Eh
Kinetic Energy 2404.47138897 Eh
Virial Ratio 2.00235880
Dispersion correction -0.015384021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.89246 20.17509 -0.71738
y -5.69482 6.72318 1.02836
z 10.70149 -8.92354 1.77796
μ [Debye] 5.52997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14305632 Eh
Final Single Point Energy -2410.15844034
CPCM Dielectric -0.03232208 Eh
Nuclear Repulsion 1941.06161953 Eh
Dispersion correction -0.015384021 Eh

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