GENERAL INFO

Title: Chlorfenvinphos_CONF304_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385998
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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 C13 1.727034
Cl2 C19 1.726939
Cl3 C20 1.718434
P4 O6 1.576268
P4 O7 1.580625
P4 O5 1.630551
P4 O8 1.473679
O5 C10 1.376221
O6 C11 1.446429
O7 C12 1.447150
C9 C10 1.475050
C9 C14 1.390817
C9 C13 1.391885
C10 C20 1.325908
C11 C15 1.507458
C11 H22 1.091117
C11 H21 1.089343
C12 H24 1.092232
C12 C16 1.507410
C12 H23 1.088755
C13 C17 1.384441
C14 H25 1.081693
C14 C18 1.383613
C15 H27 1.090773
C15 H28 1.089722
C15 H26 1.090178
C16 H29 1.090711
C16 H30 1.089462
C16 H31 1.090195
C17 H32 1.081257
C17 C19 1.386018
C18 C19 1.385163
C18 H33 1.080996
C20 H34 1.082357

Solvation input

CPCM Dielectric -0.02516753Eh

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 -2488.80137370 Eh
Nuclear Repulsion 2293.60425352 Eh
Electronic Energy -4782.40562722 Eh
One Electron Energy -7991.35925385 Eh
Two Electron Energy 3208.95362663 Eh
Potential Energy -4971.51173250 Eh
Kinetic Energy 2482.71035880 Eh
Virial Ratio 2.00245337
Dispersion correction -0.020318097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.03567 -31.33424 1.70143
y 8.50141 -8.29540 0.20601
z -14.42478 15.19823 0.77346
μ [Debye] 4.77936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.8013737 Eh
Final Single Point Energy -2488.8216918
CPCM Dielectric -0.02516753 Eh
Nuclear Repulsion 2293.60425352 Eh
Dispersion correction -0.020318097 Eh

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