GENERAL INFO

Title: Tetrachlorvinphos_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390769
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 1.722652
Cl2 C14 1.717553
Cl3 C16 1.715988
Cl4 C17 1.716163
P5 O7 1.582478
P5 O9 1.474387
P5 O8 1.581178
P5 O6 1.623741
O6 C11 1.367579
O7 C18 1.433807
O8 C19 1.434347
C10 C11 1.476646
C10 C12 1.393469
C10 C13 1.391624
C11 C17 1.325310
C12 C15 1.385505
C13 C14 1.381220
C13 H20 1.082082
C14 C16 1.391290
C15 C16 1.383242
C15 H21 1.081143
C17 H22 1.080575
C18 H23 1.089272
C18 H25 1.086590
C18 H24 1.088951
C19 H26 1.090222
C19 H28 1.086129
C19 H27 1.089111

Solvation input

CPCM Dielectric -0.02347300Eh

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 -2869.75902567 Eh
Nuclear Repulsion 2289.18162214 Eh
Electronic Energy -5158.94064781 Eh
One Electron Energy -8512.45599617 Eh
Two Electron Energy 3353.51534837 Eh
Potential Energy -5733.25713352 Eh
Kinetic Energy 2863.49810785 Eh
Virial Ratio 2.00218646
Dispersion correction -0.017253964 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.93021 17.37334 -0.55687
y -8.58740 8.15184 -0.43556
z 7.32758 -7.80542 -0.47784
μ [Debye] 2.16896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75902567 Eh
Final Single Point Energy -2869.77627963
CPCM Dielectric -0.023473 Eh
Nuclear Repulsion 2289.18162214 Eh
Dispersion correction -0.017253964 Eh

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