GENERAL INFO

Title: Chlorfenvinphos_CONF141_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386037
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 1.724884
Cl2 C19 1.727434
Cl3 C20 1.718172
P4 O6 1.588955
P4 O7 1.580263
P4 O8 1.472792
P4 O5 1.616088
O5 C10 1.374735
O6 C11 1.444722
O7 C12 1.443420
C9 C14 1.390356
C9 C10 1.473105
C9 C13 1.392228
C10 C20 1.327707
C11 C15 1.508266
C11 H22 1.091242
C11 H21 1.088676
C12 H24 1.091873
C12 H23 1.091650
C12 C16 1.505776
C13 C17 1.383511
C14 C18 1.384000
C14 H25 1.081987
C15 H27 1.090254
C15 H26 1.090757
C15 H28 1.090899
C16 H30 1.090349
C16 H29 1.090342
C16 H31 1.090432
C17 H32 1.081225
C17 C19 1.386014
C18 C19 1.385048
C18 H33 1.081017
C20 H34 1.082307

Solvation input

CPCM Dielectric -0.02592296Eh

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 -2488.80044825 Eh
Nuclear Repulsion 2335.73811864 Eh
Electronic Energy -4824.53856688 Eh
One Electron Energy -8075.28164221 Eh
Two Electron Energy 3250.74307532 Eh
Potential Energy -4971.52517997 Eh
Kinetic Energy 2482.72473172 Eh
Virial Ratio 2.00244720
Dispersion correction -0.021829935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.73648 -22.71089 0.02558
y -0.49801 -0.80945 -1.30746
z -15.20142 13.56612 -1.63529
μ [Debye] 5.32219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80044825 Eh
Final Single Point Energy -2488.82227818
CPCM Dielectric -0.02592296 Eh
Nuclear Repulsion 2335.73811864 Eh
Dispersion correction -0.021829935 Eh

Report data Creative Commons License
This HTML file Creative Commons License