GENERAL INFO

Title: Tetrachlorvinphos_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390743
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 1.724973
Cl2 C14 1.718347
Cl3 C16 1.716620
Cl4 C17 1.715312
P5 O7 1.576897
P5 O9 1.470752
P5 O8 1.581983
P5 O6 1.629830
O6 C11 1.369588
O7 C18 1.433882
O8 C19 1.436113
C10 C11 1.473991
C10 C12 1.394651
C10 C13 1.393482
C11 C17 1.325937
C12 C15 1.385928
C13 C14 1.380653
C13 H20 1.082184
C14 C16 1.391268
C15 C16 1.383212
C15 H21 1.081359
C17 H22 1.079823
C18 H25 1.090021
C18 H24 1.089294
C18 H23 1.087036
C19 H27 1.089981
C19 H28 1.089026
C19 H26 1.086782

Solvation input

CPCM Dielectric -0.02747713Eh

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 -2869.76217523 Eh
Nuclear Repulsion 2281.31918753 Eh
Electronic Energy -5151.08136276 Eh
One Electron Energy -8496.39287615 Eh
Two Electron Energy 3345.31151339 Eh
Potential Energy -5733.24166401 Eh
Kinetic Energy 2863.47948878 Eh
Virial Ratio 2.00219407
Dispersion correction -0.017574164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.54994 19.53548 -0.01446
y 0.73301 0.61286 1.34587
z 10.44747 -8.92749 1.51997
μ [Debye] 5.16047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76217523 Eh
Final Single Point Energy -2869.7797494
CPCM Dielectric -0.02747713 Eh
Nuclear Repulsion 2281.31918753 Eh
Dispersion correction -0.017574164 Eh

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