GENERAL INFO

Title: Dimethylvinphos_E_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384942
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 1.723055
Cl2 C15 1.726558
Cl3 C16 1.716725
P4 O6 1.580523
P4 O7 1.587168
P4 O8 1.473593
P4 O5 1.614674
O5 C10 1.376770
O6 C17 1.434253
O7 C18 1.435485
C9 C11 1.391871
C9 C12 1.392048
C9 C10 1.477205
C10 C16 1.325784
C11 C13 1.385253
C12 H19 1.081511
C12 C14 1.383364
C13 C15 1.385035
C13 H20 1.081017
C14 C15 1.385925
C14 H21 1.080906
C16 H22 1.082020
C17 H24 1.086388
C17 H23 1.089196
C17 H25 1.089350
C18 H27 1.086337
C18 H28 1.089562
C18 H26 1.088943

Solvation input

CPCM Dielectric -0.03327084Eh

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 -2410.14128618 Eh
Nuclear Repulsion 1995.22638819 Eh
Electronic Energy -4405.36767437 Eh
One Electron Energy -7290.90221538 Eh
Two Electron Energy 2885.53454101 Eh
Potential Energy -4814.62432340 Eh
Kinetic Energy 2404.48303722 Eh
Virial Ratio 2.00235321
Dispersion correction -0.017083559 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.52343 19.82573 -1.69770
y -10.35038 9.96191 -0.38847
z -7.61723 5.14265 -2.47457
μ [Debye] 7.69146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14128618 Eh
Final Single Point Energy -2410.15836974
CPCM Dielectric -0.03327084 Eh
Nuclear Repulsion 1995.22638819 Eh
Dispersion correction -0.017083559 Eh

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