GENERAL INFO

Title: Dimethylvinphos_E_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384957
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 1.726775
Cl2 C15 1.726870
Cl3 C16 1.720185
P4 O5 1.626754
P4 O7 1.580805
P4 O8 1.469803
P4 O6 1.580310
O5 C10 1.370023
O6 C17 1.433724
O7 C18 1.434441
C9 C12 1.391037
C9 C10 1.473536
C9 C11 1.392167
C10 C16 1.328965
C11 C13 1.384642
C12 C14 1.383708
C12 H19 1.081981
C13 H20 1.081205
C13 C15 1.385423
C14 H21 1.081046
C14 C15 1.385228
C16 H22 1.081860
C17 H25 1.086879
C17 H24 1.090257
C17 H23 1.089437
C18 H28 1.088947
C18 H26 1.086766
C18 H27 1.089601

Solvation input

CPCM Dielectric -0.02633151Eh

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 -2410.15291940 Eh
Nuclear Repulsion 1950.38030905 Eh
Electronic Energy -4360.53322845 Eh
One Electron Energy -7200.69014254 Eh
Two Electron Energy 2840.15691409 Eh
Potential Energy -4814.63558256 Eh
Kinetic Energy 2404.48266316 Eh
Virial Ratio 2.00235820
Dispersion correction -0.015589257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.55506 18.36984 -0.18522
y 1.80570 -1.08099 0.72471
z -10.17306 7.69874 -2.47432
μ [Debye] 6.57032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1529194 Eh
Final Single Point Energy -2410.16850866
CPCM Dielectric -0.02633151 Eh
Nuclear Repulsion 1950.38030905 Eh
Dispersion correction -0.015589257 Eh

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