GENERAL INFO

Title: Chlorfenvinphos_CONF548_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385958
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 1.727318
Cl2 C19 1.727513
Cl3 C20 1.717836
P4 O7 1.580574
P4 O6 1.579033
P4 O8 1.473646
P4 O5 1.627828
O5 C10 1.378154
O6 C11 1.445871
O7 C12 1.446964
C9 C10 1.473966
C9 C13 1.392051
C9 C14 1.391416
C10 C20 1.326380
C11 H22 1.091100
C11 H21 1.091926
C11 C15 1.505176
C12 H23 1.089091
C12 H24 1.092148
C12 C16 1.506871
C13 C17 1.384635
C14 C18 1.384209
C14 H25 1.082251
C15 H27 1.090539
C15 H28 1.090199
C15 H26 1.090204
C16 H29 1.091469
C16 H30 1.090154
C16 H31 1.090472
C17 C19 1.385855
C17 H32 1.081491
C18 C19 1.385765
C18 H33 1.081209
C20 H34 1.082439

Solvation input

CPCM Dielectric -0.02600462Eh

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 -2488.80262648 Eh
Nuclear Repulsion 2296.45859779 Eh
Electronic Energy -4785.26122426 Eh
One Electron Energy -7996.49536486 Eh
Two Electron Energy 3211.23414060 Eh
Potential Energy -4971.50047489 Eh
Kinetic Energy 2482.69784841 Eh
Virial Ratio 2.00245893
Dispersion correction -0.021211872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.17269 -26.09930 1.07339
y 9.20122 -8.45554 0.74568
z -12.09931 13.19650 1.09720
μ [Debye] 4.33750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80262648 Eh
Final Single Point Energy -2488.82383835
CPCM Dielectric -0.02600462 Eh
Nuclear Repulsion 2296.45859779 Eh
Dispersion correction -0.021211872 Eh

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