GENERAL INFO

Title: Dimethylvinphos_Z_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384845
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 1.727362
Cl2 C15 1.726345
Cl3 C16 1.715933
P4 O8 1.474500
P4 O6 1.579414
P4 O5 1.619090
P4 O7 1.587821
O5 C10 1.374607
O6 C17 1.436679
O7 C18 1.435062
C9 C11 1.394091
C9 C10 1.473103
C9 C12 1.394878
C10 C16 1.325230
C11 C13 1.387223
C12 H19 1.081999
C12 C14 1.380806
C13 H20 1.081169
C13 C15 1.383209
C14 C15 1.386365
C14 H21 1.080697
C16 H22 1.080337
C17 H23 1.086285
C17 H24 1.089176
C17 H25 1.088543
C18 H26 1.087815
C18 H27 1.085787
C18 H28 1.089014

Solvation input

CPCM Dielectric -0.03071600Eh

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 -2410.14475540 Eh
Nuclear Repulsion 1984.89290334 Eh
Electronic Energy -4395.03765873 Eh
One Electron Energy -7270.07512466 Eh
Two Electron Energy 2875.03746593 Eh
Potential Energy -4814.63701597 Eh
Kinetic Energy 2404.49226058 Eh
Virial Ratio 2.00235081
Dispersion correction -0.016776372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.96852 11.94797 -1.02055
y 7.22306 -8.16174 -0.93868
z -4.07627 4.76576 0.68950
μ [Debye] 3.93613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1447554 Eh
Final Single Point Energy -2410.16153177
CPCM Dielectric -0.030716 Eh
Nuclear Repulsion 1984.89290334 Eh
Dispersion correction -0.016776372 Eh

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