GENERAL INFO

Title: Chlorfenvinphos_CONF165_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386033
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 1.726054
Cl2 C19 1.727111
Cl3 C20 1.717063
P4 O6 1.587916
P4 O8 1.473134
P4 O7 1.579318
P4 O5 1.618177
O5 C10 1.376552
O6 C11 1.447153
O7 C12 1.445596
C9 C10 1.472398
C9 C13 1.392956
C9 C14 1.391026
C10 C20 1.327189
C11 H21 1.089036
C11 H22 1.092301
C11 C15 1.507191
C12 H23 1.089520
C12 H24 1.091806
C12 C16 1.507168
C13 C17 1.383976
C14 H25 1.081942
C14 C18 1.384069
C15 H28 1.091023
C15 H27 1.090389
C15 H26 1.089988
C16 H31 1.090252
C16 H29 1.090781
C16 H30 1.089621
C17 C19 1.385959
C17 H32 1.081227
C18 H33 1.081012
C18 C19 1.385077
C20 H34 1.082244

Solvation input

CPCM Dielectric -0.02557027Eh

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 -2488.80090615 Eh
Nuclear Repulsion 2322.39876696 Eh
Electronic Energy -4811.19967311 Eh
One Electron Energy -8048.67383388 Eh
Two Electron Energy 3237.47416077 Eh
Potential Energy -4971.51416674 Eh
Kinetic Energy 2482.71326060 Eh
Virial Ratio 2.00245201
Dispersion correction -0.021647742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.38488 -22.68121 0.70367
y 11.45165 -10.13774 1.31391
z -8.23735 9.20927 0.97192
μ [Debye] 4.52280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80090615 Eh
Final Single Point Energy -2488.82255389
CPCM Dielectric -0.02557027 Eh
Nuclear Repulsion 2322.39876696 Eh
Dispersion correction -0.021647742 Eh

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