GENERAL INFO

Title: Dimethylvinphos_Z_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384854
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 1.726898
Cl2 C15 1.727012
Cl3 C16 1.716334
P4 O7 1.579073
P4 O5 1.624946
P4 O6 1.578409
P4 O8 1.474086
O5 C10 1.369530
O6 C17 1.435561
O7 C18 1.437376
C9 C10 1.474363
C9 C11 1.393741
C9 C12 1.391472
C10 C16 1.327711
C11 C13 1.383577
C12 C14 1.384154
C12 H19 1.081706
C13 H20 1.081267
C13 C15 1.386266
C14 H21 1.080828
C14 C15 1.384478
C16 H22 1.080691
C17 H24 1.089083
C17 H25 1.089410
C17 H23 1.086753
C18 H28 1.088933
C18 H26 1.086578
C18 H27 1.089278

Solvation input

CPCM Dielectric -0.03070250Eh

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 -2410.14543968 Eh
Nuclear Repulsion 1974.92284547 Eh
Electronic Energy -4385.06828515 Eh
One Electron Energy -7250.46100408 Eh
Two Electron Energy 2865.39271893 Eh
Potential Energy -4814.63194053 Eh
Kinetic Energy 2404.48650085 Eh
Virial Ratio 2.00235349
Dispersion correction -0.016228049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.64780 12.48014 -1.16766
y 5.16093 -6.06602 -0.90509
z -5.16113 5.56824 0.40711
μ [Debye] 3.89514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14543968 Eh
Final Single Point Energy -2410.16166773
CPCM Dielectric -0.0307025 Eh
Nuclear Repulsion 1974.92284547 Eh
Dispersion correction -0.016228049 Eh

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