GENERAL INFO

Title: Chlorfenvinphos_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386013
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 1.726834
Cl2 C19 1.726962
Cl3 C20 1.717557
P4 O5 1.617674
P4 O8 1.471967
P4 O7 1.588394
P4 O6 1.581849
O5 C10 1.377446
O6 C11 1.446347
O7 C12 1.444252
C9 C10 1.473732
C9 C14 1.391111
C9 C13 1.391546
C10 C20 1.326195
C11 H21 1.091320
C11 C15 1.509351
C11 H22 1.088254
C12 H23 1.092106
C12 H24 1.091337
C12 C16 1.506023
C13 C17 1.384191
C14 H25 1.082137
C14 C18 1.383712
C15 H28 1.090710
C15 H26 1.090002
C15 H27 1.090527
C16 H29 1.090144
C16 H31 1.090473
C16 H30 1.090191
C17 C19 1.385022
C17 H32 1.081145
C18 C19 1.385488
C18 H33 1.081150
C20 H34 1.082351

Solvation input

CPCM Dielectric -0.02569783Eh

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 -2488.80086359 Eh
Nuclear Repulsion 2324.05419325 Eh
Electronic Energy -4812.85505684 Eh
One Electron Energy -8051.61348769 Eh
Two Electron Energy 3238.75843085 Eh
Potential Energy -4971.52195332 Eh
Kinetic Energy 2482.72108973 Eh
Virial Ratio 2.00244883
Dispersion correction -0.021811900 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.21581 -24.31977 -0.10396
y 4.17573 -4.90082 -0.72509
z -20.64265 18.84636 -1.79629
μ [Debye] 4.93084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80086359 Eh
Final Single Point Energy -2488.82267549
CPCM Dielectric -0.02569783 Eh
Nuclear Repulsion 2324.05419325 Eh
Dispersion correction -0.021811900 Eh

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