GENERAL INFO

Title: Tetrachlorvinphos_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390714
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 1.724540
Cl2 C14 1.717786
Cl3 C16 1.716223
Cl4 C17 1.714859
P5 O6 1.618849
P5 O8 1.580486
P5 O7 1.589526
P5 O9 1.471192
O6 C11 1.370154
O7 C18 1.432685
O8 C19 1.433045
C10 C13 1.391365
C10 C12 1.392578
C10 C11 1.474369
C11 C17 1.324847
C12 C15 1.386025
C13 H20 1.082389
C13 C14 1.380728
C14 C16 1.391557
C15 C16 1.383345
C15 H21 1.081239
C17 H22 1.080844
C18 H25 1.090436
C18 H23 1.089611
C18 H24 1.086733
C19 H26 1.089128
C19 H27 1.090145
C19 H28 1.086752

Solvation input

CPCM Dielectric -0.02707299Eh

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 -2869.76023648 Eh
Nuclear Repulsion 2310.69126485 Eh
Electronic Energy -5180.45150133 Eh
One Electron Energy -8554.43234523 Eh
Two Electron Energy 3373.98084389 Eh
Potential Energy -5733.25802042 Eh
Kinetic Energy 2863.49778394 Eh
Virial Ratio 2.00218699
Dispersion correction -0.018432428 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.96130 14.51014 1.54884
y -10.31887 9.63194 -0.68693
z 2.07276 -0.70536 1.36740
μ [Debye] 5.53421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76023648 Eh
Final Single Point Energy -2869.77866891
CPCM Dielectric -0.02707299 Eh
Nuclear Repulsion 2310.69126485 Eh
Dispersion correction -0.018432428 Eh

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