GENERAL INFO

Title: Chlorfenvinphos_CONF313_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385996
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 1.722337
Cl2 C19 1.727359
Cl3 C20 1.716286
P4 O6 1.583182
P4 O7 1.579156
P4 O5 1.629804
P4 O8 1.471162
O5 C10 1.374173
O6 C11 1.445913
O7 C12 1.443868
C9 C10 1.474630
C9 C14 1.392632
C9 C13 1.393580
C10 C20 1.327288
C11 H21 1.088354
C11 H22 1.091327
C11 C15 1.509327
C12 H23 1.091404
C12 H24 1.091981
C12 C16 1.505516
C13 C17 1.385612
C14 H25 1.082624
C14 C18 1.383071
C15 H26 1.090948
C15 H27 1.090022
C15 H28 1.090855
C16 H30 1.090195
C16 H29 1.090347
C16 H31 1.090362
C17 H32 1.081204
C17 C19 1.384542
C18 H33 1.081046
C18 C19 1.385462
C20 H34 1.082358

Solvation input

CPCM Dielectric -0.02797224Eh

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 -2488.79934268 Eh
Nuclear Repulsion 2308.63342037 Eh
Electronic Energy -4797.43276305 Eh
One Electron Energy -8021.84405314 Eh
Two Electron Energy 3224.41129010 Eh
Potential Energy -4971.51477497 Eh
Kinetic Energy 2482.71543229 Eh
Virial Ratio 2.00245051
Dispersion correction -0.020423389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.96867 -28.94792 2.02075
y 0.32084 -1.68609 -1.36525
z -16.06367 14.74592 -1.31775
μ [Debye] 7.04579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79934268 Eh
Final Single Point Energy -2488.81976606
CPCM Dielectric -0.02797224 Eh
Nuclear Repulsion 2308.63342037 Eh
Dispersion correction -0.020423389 Eh

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