GENERAL INFO

Title: Dimethylvinphos_E_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384916
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 1.726143
Cl2 C15 1.727035
Cl3 C16 1.716741
P4 O8 1.475089
P4 O7 1.588786
P4 O5 1.612584
P4 O6 1.584177
O5 C10 1.386203
O6 C17 1.437801
O7 C18 1.437504
C9 C12 1.390997
C9 C10 1.473481
C9 C11 1.391879
C10 C16 1.325530
C11 C13 1.384338
C12 H19 1.081568
C12 C14 1.384280
C13 C15 1.385235
C13 H20 1.081038
C14 C15 1.385271
C14 H21 1.080874
C16 H22 1.081449
C17 H24 1.089283
C17 H23 1.085803
C17 H25 1.088930
C18 H28 1.089725
C18 H27 1.089051
C18 H26 1.085952

Solvation input

CPCM Dielectric -0.03162376Eh

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 -2410.14364321 Eh
Nuclear Repulsion 1961.87087352 Eh
Electronic Energy -4372.01451673 Eh
One Electron Energy -7223.40453965 Eh
Two Electron Energy 2851.39002292 Eh
Potential Energy -4814.62279948 Eh
Kinetic Energy 2404.47915627 Eh
Virial Ratio 2.00235581
Dispersion correction -0.016329897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.41003 20.59895 -0.81108
y -9.58164 9.01902 -0.56262
z -3.41256 1.26154 -2.15102
μ [Debye] 6.01567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14364321 Eh
Final Single Point Energy -2410.15997311
CPCM Dielectric -0.03162376 Eh
Nuclear Repulsion 1961.87087352 Eh
Dispersion correction -0.016329897 Eh

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