GENERAL INFO

Title: Chlorfenvinphos_CONF349_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385989
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 1.724627
Cl2 C19 1.727028
Cl3 C20 1.716158
P4 O7 1.582510
P4 O6 1.582417
P4 O8 1.475980
P4 O5 1.619763
O5 C10 1.380309
O6 C11 1.444836
O7 C12 1.444330
C9 C13 1.391920
C9 C10 1.474167
C9 C14 1.393140
C10 C20 1.326909
C11 H22 1.091367
C11 H21 1.088512
C11 C15 1.508969
C12 H24 1.091078
C12 C16 1.509033
C12 H23 1.088265
C13 C17 1.386783
C14 C18 1.382358
C14 H25 1.082394
C15 H28 1.090189
C15 H26 1.090758
C15 H27 1.090674
C16 H31 1.091012
C16 H29 1.090041
C16 H30 1.090835
C17 C19 1.384175
C17 H32 1.081311
C18 C19 1.385894
C18 H33 1.081169
C20 H34 1.081835

Solvation input

CPCM Dielectric -0.02274605Eh

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 -2488.80017050 Eh
Nuclear Repulsion 2275.42725687 Eh
Electronic Energy -4764.22742736 Eh
One Electron Energy -7955.28000136 Eh
Two Electron Energy 3191.05257399 Eh
Potential Energy -4971.51648380 Eh
Kinetic Energy 2482.71631330 Eh
Virial Ratio 2.00245048
Dispersion correction -0.019034194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.64859 -33.04522 0.60338
y 1.27740 -1.16714 0.11025
z -16.32644 14.96000 -1.36644
μ [Debye] 3.80709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.8001705 Eh
Final Single Point Energy -2488.81920469
CPCM Dielectric -0.02274605 Eh
Nuclear Repulsion 2275.42725687 Eh
Dispersion correction -0.019034194 Eh

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