GENERAL INFO

Title: Dimethylvinphos_E_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384986
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 1.724288
Cl2 C15 1.727225
Cl3 C16 1.717270
P4 O7 1.583221
P4 O8 1.473900
P4 O6 1.581103
P4 O5 1.620733
O5 C10 1.374735
O6 C17 1.432381
O7 C18 1.433860
C9 C11 1.392357
C9 C12 1.390814
C9 C10 1.474934
C10 C16 1.326300
C11 C13 1.384314
C12 H19 1.081773
C12 C14 1.383423
C13 C15 1.385651
C13 H20 1.081111
C14 C15 1.385686
C14 H21 1.081120
C16 H22 1.082392
C17 H25 1.086764
C17 H24 1.090498
C17 H23 1.089549
C18 H27 1.087192
C18 H26 1.090630
C18 H28 1.089729

Solvation input

CPCM Dielectric -0.02302575Eh

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 -2410.15242189 Eh
Nuclear Repulsion 1998.41363318 Eh
Electronic Energy -4408.56605507 Eh
One Electron Energy -7297.16346789 Eh
Two Electron Energy 2888.59741282 Eh
Potential Energy -4814.66122366 Eh
Kinetic Energy 2404.50880178 Eh
Virial Ratio 2.00234710
Dispersion correction -0.017097322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.50617 14.69942 -0.80675
y -12.56064 12.04727 -0.51337
z -5.47516 5.43429 -0.04087
μ [Debye] 2.43279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15242189 Eh
Final Single Point Energy -2410.16951921
CPCM Dielectric -0.02302575 Eh
Nuclear Repulsion 1998.41363318 Eh
Dispersion correction -0.017097322 Eh

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