GENERAL INFO

Title: Dimethylvinphos_E_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384973
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 1.724583
Cl2 C15 1.727358
Cl3 C16 1.715842
P4 O8 1.472744
P4 O5 1.616741
P4 O6 1.580624
P4 O7 1.588818
O5 C10 1.380116
O6 C17 1.433149
O7 C18 1.432785
C9 C12 1.392807
C9 C11 1.392447
C9 C10 1.474462
C10 C16 1.325775
C11 C13 1.386300
C12 C14 1.382398
C12 H19 1.082548
C13 C15 1.384169
C13 H20 1.081344
C14 C15 1.385843
C14 H21 1.081096
C16 H22 1.082391
C17 H25 1.090312
C17 H23 1.089111
C17 H24 1.086611
C18 H26 1.090005
C18 H28 1.089267
C18 H27 1.086176

Solvation input

CPCM Dielectric -0.02610757Eh

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 -2410.15144252 Eh
Nuclear Repulsion 2016.51065726 Eh
Electronic Energy -4426.66209978 Eh
One Electron Energy -7332.65965120 Eh
Two Electron Energy 2905.99755142 Eh
Potential Energy -4814.64685494 Eh
Kinetic Energy 2404.49541242 Eh
Virial Ratio 2.00235227
Dispersion correction -0.017622311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.10896 11.97104 0.86208
y -10.53903 9.49028 -1.04875
z 9.32338 -9.57531 -0.25193
μ [Debye] 3.50964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15144252 Eh
Final Single Point Energy -2410.16906483
CPCM Dielectric -0.02610757 Eh
Nuclear Repulsion 2016.51065726 Eh
Dispersion correction -0.017622311 Eh

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