GENERAL INFO

Title: Dimethylvinphos_E_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384920
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 1.724449
Cl2 C15 1.726350
Cl3 C16 1.715370
P4 O8 1.474620
P4 O5 1.616716
P4 O7 1.580053
P4 O6 1.585714
O5 C10 1.379872
O6 C17 1.437108
O7 C18 1.435524
C9 C12 1.394360
C9 C10 1.472698
C9 C11 1.393288
C10 C16 1.327314
C11 C13 1.387038
C12 H19 1.081996
C12 C14 1.381828
C13 C15 1.383700
C13 H20 1.081104
C14 C15 1.385970
C14 H21 1.080751
C16 H22 1.082380
C17 H24 1.085037
C17 H23 1.088330
C17 H25 1.087785
C18 H27 1.089346
C18 H28 1.089006
C18 H26 1.086264

Solvation input

CPCM Dielectric -0.03252350Eh

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 -2410.14230578 Eh
Nuclear Repulsion 1943.26184212 Eh
Electronic Energy -4353.40414790 Eh
One Electron Energy -7185.83569847 Eh
Two Electron Energy 2832.43155056 Eh
Potential Energy -4814.62130838 Eh
Kinetic Energy 2404.47900261 Eh
Virial Ratio 2.00235531
Dispersion correction -0.015478262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.06070 21.98869 -0.07202
y -5.10584 4.87879 -0.22705
z -12.13165 9.39849 -2.73317
μ [Debye] 6.97349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14230578 Eh
Final Single Point Energy -2410.15778404
CPCM Dielectric -0.0325235 Eh
Nuclear Repulsion 1943.26184212 Eh
Dispersion correction -0.015478262 Eh

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