GENERAL INFO

Title: Dimethylvinphos_Z_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384890
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 1.726686
Cl2 C15 1.727729
Cl3 C16 1.714532
P4 O7 1.584957
P4 O5 1.615798
P4 O6 1.582265
P4 O8 1.474071
O5 C10 1.368387
O6 C17 1.434904
O7 C18 1.434083
C9 C11 1.395488
C9 C12 1.393297
C9 C10 1.473258
C10 C16 1.329069
C11 C13 1.384335
C12 C14 1.383590
C12 H19 1.081943
C13 C15 1.385076
C13 H20 1.081305
C14 H21 1.081102
C14 C15 1.384401
C16 H22 1.081111
C17 H24 1.089196
C17 H23 1.087166
C17 H25 1.089725
C18 H27 1.090149
C18 H28 1.089980
C18 H26 1.086914

Solvation input

CPCM Dielectric -0.02492169Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15458249 Eh
Nuclear Repulsion 1966.81408248 Eh
Electronic Energy -4376.96866497 Eh
One Electron Energy -7234.44098656 Eh
Two Electron Energy 2857.47232159 Eh
Potential Energy -4814.64860225 Eh
Kinetic Energy 2404.49401976 Eh
Virial Ratio 2.00235416
Dispersion correction -0.015337031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.64338 12.21558 -0.42780
y 5.37734 -5.59296 -0.21562
z 9.24497 -8.91199 0.33298
μ [Debye] 1.48294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15458249 Eh
Final Single Point Energy -2410.16991952
CPCM Dielectric -0.02492169 Eh
Nuclear Repulsion 1966.81408248 Eh
Dispersion correction -0.015337031 Eh

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