GENERAL INFO

Title: Chlorfenvinphos_CONF388_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385984
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 1.727001
Cl2 C19 1.726461
Cl3 C20 1.717696
P4 O6 1.576397
P4 O7 1.579838
P4 O5 1.630487
P4 O8 1.473017
O5 C10 1.376907
O6 C11 1.445060
O7 C12 1.446454
C9 C10 1.474952
C9 C14 1.391153
C9 C13 1.391805
C10 C20 1.326049
C11 C15 1.507779
C11 H22 1.091208
C11 H21 1.089259
C12 C16 1.505936
C12 H24 1.091834
C12 H23 1.090866
C13 C17 1.384425
C14 H25 1.081597
C14 C18 1.383338
C15 H26 1.090677
C15 H27 1.089745
C15 H28 1.090182
C16 H31 1.090488
C16 H29 1.090495
C16 H30 1.090321
C17 H32 1.081186
C17 C19 1.385891
C18 C19 1.385331
C18 H33 1.081056
C20 H34 1.082444

Solvation input

CPCM Dielectric -0.02511902Eh

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 -2488.80155814 Eh
Nuclear Repulsion 2289.19779765 Eh
Electronic Energy -4777.99935579 Eh
One Electron Energy -7982.58935170 Eh
Two Electron Energy 3204.58999591 Eh
Potential Energy -4971.51996289 Eh
Kinetic Energy 2482.71840475 Eh
Virial Ratio 2.00245020
Dispersion correction -0.020096690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.04668 -33.19445 1.85222
y 9.11695 -9.01480 0.10216
z -13.45774 14.12640 0.66866
μ [Debye] 5.01210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80155814 Eh
Final Single Point Energy -2488.82165483
CPCM Dielectric -0.02511902 Eh
Nuclear Repulsion 2289.19779765 Eh
Dispersion correction -0.020096690 Eh

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