GENERAL INFO

Title: Dimethylvinphos_Z_CONF113_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384855
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 1.726755
Cl2 C15 1.726368
Cl3 C16 1.716599
P4 O7 1.580486
P4 O6 1.577645
P4 O8 1.475017
P4 O5 1.625781
O5 C10 1.374018
O6 C17 1.436218
O7 C18 1.438258
C9 C10 1.473210
C9 C11 1.393513
C9 C12 1.390927
C10 C16 1.324790
C11 C13 1.383072
C12 C14 1.384914
C12 H19 1.081727
C13 C15 1.386635
C13 H20 1.081066
C14 C15 1.384455
C14 H21 1.080878
C16 H22 1.080703
C17 H24 1.089171
C17 H23 1.088665
C17 H25 1.086128
C18 H28 1.086007
C18 H27 1.088629
C18 H26 1.089434

Solvation input

CPCM Dielectric -0.03022656Eh

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 -2410.14705484 Eh
Nuclear Repulsion 1980.68063273 Eh
Electronic Energy -4390.82768758 Eh
One Electron Energy -7261.50392637 Eh
Two Electron Energy 2870.67623879 Eh
Potential Energy -4814.64767979 Eh
Kinetic Energy 2404.50062495 Eh
Virial Ratio 2.00234828
Dispersion correction -0.016700419 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.04921 12.08081 0.03160
y 7.54059 -7.53627 0.00432
z 1.00838 -2.38279 -1.37441
μ [Debye] 3.49441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14705484 Eh
Final Single Point Energy -2410.16375526
CPCM Dielectric -0.03022656 Eh
Nuclear Repulsion 1980.68063273 Eh
Dispersion correction -0.016700419 Eh

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