GENERAL INFO

Title: Dimethylvinphos_Z_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384852
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 1.726190
Cl2 C15 1.726380
Cl3 C16 1.717457
P4 O8 1.474287
P4 O7 1.579460
P4 O6 1.584605
P4 O5 1.620741
O5 C10 1.370993
O6 C17 1.437196
O7 C18 1.435539
C9 C12 1.394728
C9 C11 1.394770
C9 C10 1.474984
C10 C16 1.326021
C11 C13 1.386130
C12 C14 1.382200
C12 H19 1.082071
C13 C15 1.383793
C13 H20 1.081034
C14 C15 1.385640
C14 H21 1.080769
C16 H22 1.080112
C17 H23 1.086521
C17 H25 1.089425
C17 H24 1.089572
C18 H27 1.086171
C18 H28 1.089018
C18 H26 1.089205

Solvation input

CPCM Dielectric -0.02998308Eh

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 -2410.14393969 Eh
Nuclear Repulsion 1998.21004284 Eh
Electronic Energy -4408.35398253 Eh
One Electron Energy -7295.94298586 Eh
Two Electron Energy 2887.58900334 Eh
Potential Energy -4814.62390007 Eh
Kinetic Energy 2404.47996038 Eh
Virial Ratio 2.00235559
Dispersion correction -0.017730109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.69715 9.90765 0.21051
y 8.53464 -8.41174 0.12291
z 2.53031 -4.16837 -1.63806
μ [Debye] 4.20947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14393969 Eh
Final Single Point Energy -2410.1616698
CPCM Dielectric -0.02998308 Eh
Nuclear Repulsion 1998.21004284 Eh
Dispersion correction -0.017730109 Eh

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