GENERAL INFO

Title: Tetrachlorvinphos_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390742
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.724805
Cl2 C14 1.718255
Cl3 C16 1.716536
Cl4 C17 1.715291
P5 O7 1.576491
P5 O9 1.470514
P5 O8 1.582061
P5 O6 1.630211
O6 C11 1.369531
O7 C18 1.433396
O8 C19 1.436186
C10 C11 1.473868
C10 C12 1.394688
C10 C13 1.393366
C11 C17 1.325909
C12 C15 1.385911
C13 C14 1.380520
C13 H20 1.082161
C14 C16 1.391248
C15 C16 1.383245
C15 H21 1.081367
C17 H22 1.079706
C18 H25 1.090019
C18 H24 1.089301
C18 H23 1.087087
C19 H26 1.089982
C19 H27 1.089018
C19 H28 1.086762

Solvation input

CPCM Dielectric -0.02745352Eh

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 -2869.76212611 Eh
Nuclear Repulsion 2282.14470101 Eh
Electronic Energy -5151.90682712 Eh
One Electron Energy -8498.04361800 Eh
Two Electron Energy 3346.13679088 Eh
Potential Energy -5733.24511120 Eh
Kinetic Energy 2863.48298510 Eh
Virial Ratio 2.00219283
Dispersion correction -0.017600089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.51134 19.48509 -0.02625
y 0.71009 0.63308 1.34316
z 10.46216 -8.94752 1.51464
μ [Debye] 5.14607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76212611 Eh
Final Single Point Energy -2869.7797262
CPCM Dielectric -0.02745352 Eh
Nuclear Repulsion 2282.14470101 Eh
Dispersion correction -0.017600089 Eh

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