GENERAL INFO

Title: Chlorfenvinphos_CONF537_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385960
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 1.726407
Cl2 C19 1.727228
Cl3 C20 1.717259
P4 O7 1.582875
P4 O6 1.577043
P4 O8 1.473620
P4 O5 1.629083
O5 C10 1.378754
O6 C11 1.443491
O7 C12 1.444853
C9 C13 1.392258
C9 C10 1.474059
C9 C14 1.390800
C10 C20 1.325674
C11 C15 1.508490
C11 H22 1.090457
C11 H21 1.088569
C12 H24 1.088771
C12 H23 1.091397
C12 C16 1.508384
C13 C17 1.384558
C14 H25 1.082336
C14 C18 1.384168
C15 H26 1.089702
C15 H28 1.089566
C15 H27 1.091018
C16 H30 1.089846
C16 H29 1.090345
C16 H31 1.090759
C17 C19 1.385791
C17 H32 1.081344
C18 C19 1.385590
C18 H33 1.081085
C20 H34 1.082338

Solvation input

CPCM Dielectric -0.02632291Eh

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 -2488.79879999 Eh
Nuclear Repulsion 2299.94599909 Eh
Electronic Energy -4788.74479908 Eh
One Electron Energy -8003.38468639 Eh
Two Electron Energy 3214.63988731 Eh
Potential Energy -4971.49903513 Eh
Kinetic Energy 2482.70023514 Eh
Virial Ratio 2.00245642
Dispersion correction -0.021271382 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.97170 -29.04822 0.92348
y 6.60637 -5.96803 0.63834
z -5.11434 6.23437 1.12004
μ [Debye] 4.03079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79879999 Eh
Final Single Point Energy -2488.82007137
CPCM Dielectric -0.02632291 Eh
Nuclear Repulsion 2299.94599909 Eh
Dispersion correction -0.021271382 Eh

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