GENERAL INFO

Title: Chlorfenvinphos_CONF407_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385981
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 1.725596
Cl2 C19 1.727382
Cl3 C20 1.715012
P4 O5 1.620985
P4 O6 1.582700
P4 O8 1.475802
P4 O7 1.582338
O5 C10 1.380177
O6 C11 1.447715
O7 C12 1.443399
C9 C13 1.392214
C9 C10 1.474655
C9 C14 1.392493
C10 C20 1.325658
C11 H22 1.089734
C11 C15 1.509044
C11 H21 1.092864
C12 H24 1.091155
C12 C16 1.509352
C12 H23 1.089310
C13 C17 1.386301
C14 H25 1.083039
C14 C18 1.383039
C15 H27 1.091141
C15 H26 1.090886
C15 H28 1.090796
C16 H30 1.091717
C16 H31 1.090680
C16 H29 1.091340
C17 H32 1.081493
C17 C19 1.384770
C18 H33 1.081247
C18 C19 1.386331
C20 H34 1.082426

Solvation input

CPCM Dielectric -0.02496215Eh

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 -2488.80059931 Eh
Nuclear Repulsion 2293.93130427 Eh
Electronic Energy -4782.73190357 Eh
One Electron Energy -7992.47724281 Eh
Two Electron Energy 3209.74533924 Eh
Potential Energy -4971.50548612 Eh
Kinetic Energy 2482.70488681 Eh
Virial Ratio 2.00245527
Dispersion correction -0.019846981 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.25785 -35.30505 0.95280
y 7.30561 -7.58122 -0.27561
z -14.00654 12.55719 -1.44935
μ [Debye] 4.46403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80059931 Eh
Final Single Point Energy -2488.82044629
CPCM Dielectric -0.02496215 Eh
Nuclear Repulsion 2293.93130427 Eh
Dispersion correction -0.019846981 Eh

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