GENERAL INFO

Title: Chlorfenvinphos_CONF489_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385970
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 1.726383
Cl2 C19 1.727319
Cl3 C20 1.717373
P4 O5 1.618815
P4 O6 1.584271
P4 O8 1.476610
P4 O7 1.583490
O5 C10 1.380511
O6 C11 1.446448
O7 C12 1.446778
C9 C13 1.392380
C9 C10 1.473671
C9 C14 1.391012
C10 C20 1.326330
C11 H21 1.088494
C11 H22 1.091288
C11 C15 1.509608
C12 H24 1.089397
C12 C16 1.507433
C12 H23 1.092592
C13 C17 1.384700
C14 C18 1.384125
C14 H25 1.081774
C15 H27 1.089906
C15 H28 1.090884
C15 H26 1.090614
C16 H31 1.090820
C16 H30 1.090219
C16 H29 1.090675
C17 H32 1.081292
C17 C19 1.385585
C18 C19 1.385419
C18 H33 1.081178
C20 H34 1.082400

Solvation input

CPCM Dielectric -0.02287807Eh

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 -2488.80088301 Eh
Nuclear Repulsion 2279.85257986 Eh
Electronic Energy -4768.65346287 Eh
One Electron Energy -7964.10731320 Eh
Two Electron Energy 3195.45385033 Eh
Potential Energy -4971.50305118 Eh
Kinetic Energy 2482.70216816 Eh
Virial Ratio 2.00245648
Dispersion correction -0.020233937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.05926 -25.81063 1.24863
y 7.30725 -6.88426 0.42299
z -16.15843 15.61634 -0.54208
μ [Debye] 3.62317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80088301 Eh
Final Single Point Energy -2488.82111695
CPCM Dielectric -0.02287807 Eh
Nuclear Repulsion 2279.85257986 Eh
Dispersion correction -0.020233937 Eh

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