GENERAL INFO

Title: Tetrachlorvinphos_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390759
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 1.724061
Cl2 C14 1.717887
Cl3 C16 1.716273
Cl4 C17 1.714335
P5 O9 1.473955
P5 O7 1.581496
P5 O8 1.584087
P5 O6 1.617503
O6 C11 1.366358
O7 C18 1.435102
O8 C19 1.435346
C10 C13 1.388760
C10 C11 1.473748
C10 C12 1.394330
C11 C17 1.327963
C12 C15 1.381490
C13 C14 1.384510
C13 H20 1.081748
C14 C16 1.388910
C15 H21 1.081251
C15 C16 1.386480
C17 H22 1.080803
C18 H25 1.089618
C18 H24 1.089170
C18 H23 1.087019
C19 H26 1.090142
C19 H27 1.089869
C19 H28 1.086753

Solvation input

CPCM Dielectric -0.02371094Eh

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 -2869.76191603 Eh
Nuclear Repulsion 2267.65088787 Eh
Electronic Energy -5137.41280390 Eh
One Electron Energy -8469.90982181 Eh
Two Electron Energy 3332.49701792 Eh
Potential Energy -5733.26135819 Eh
Kinetic Energy 2863.49944216 Eh
Virial Ratio 2.00218700
Dispersion correction -0.016086260 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.10706 21.22616 -0.88091
y -7.29097 7.13993 -0.15104
z -5.07651 5.08492 0.00841
μ [Debye] 2.27186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76191603 Eh
Final Single Point Energy -2869.77800229
CPCM Dielectric -0.02371094 Eh
Nuclear Repulsion 2267.65088787 Eh
Dispersion correction -0.016086260 Eh

Report data Creative Commons License
This HTML file Creative Commons License