GENERAL INFO

Title: Dimethylvinphos_E_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384990
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 1.724523
Cl2 C15 1.727087
Cl3 C16 1.717521
P4 O8 1.471926
P4 O7 1.579953
P4 O6 1.588611
P4 O5 1.618886
O5 C10 1.375281
O6 C17 1.433779
O7 C18 1.433249
C9 C10 1.474567
C9 C11 1.391988
C9 C12 1.390679
C10 C16 1.326297
C11 C13 1.383751
C12 H19 1.081897
C12 C14 1.384016
C13 C15 1.386144
C13 H20 1.081150
C14 C15 1.385399
C14 H21 1.081065
C16 H22 1.082300
C17 H25 1.090351
C17 H23 1.086944
C17 H24 1.089900
C18 H27 1.086987
C18 H28 1.089682
C18 H26 1.089847

Solvation input

CPCM Dielectric -0.02419001Eh

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 -2410.15211173 Eh
Nuclear Repulsion 2002.93755539 Eh
Electronic Energy -4413.08966712 Eh
One Electron Energy -7305.87730855 Eh
Two Electron Energy 2892.78764143 Eh
Potential Energy -4814.64776685 Eh
Kinetic Energy 2404.49565512 Eh
Virial Ratio 2.00235245
Dispersion correction -0.017440351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.92047 14.19001 -0.73046
y -11.78173 11.47413 -0.30760
z -0.39303 1.67331 1.28028
μ [Debye] 3.82733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15211173 Eh
Final Single Point Energy -2410.16955208
CPCM Dielectric -0.02419001 Eh
Nuclear Repulsion 2002.93755539 Eh
Dispersion correction -0.017440351 Eh

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