GENERAL INFO

Title: Chlorfenvinphos_CONF314_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385995
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 1.724510
Cl2 C19 1.726971
Cl3 C20 1.715719
P4 O8 1.473402
P4 O5 1.618873
P4 O7 1.578143
P4 O6 1.588826
O5 C10 1.378509
O6 C11 1.446036
O7 C12 1.445369
C9 C10 1.474569
C9 C14 1.393418
C9 C13 1.392969
C10 C20 1.326443
C11 H22 1.093499
C11 H21 1.092010
C11 C15 1.504871
C12 C16 1.508895
C12 H23 1.088564
C12 H24 1.091704
C13 C17 1.386130
C14 C18 1.383164
C14 H25 1.082556
C15 H26 1.090714
C15 H27 1.090724
C15 H28 1.091237
C16 H29 1.089920
C16 H31 1.090949
C16 H30 1.090297
C17 C19 1.384048
C17 H32 1.081223
C18 C19 1.386034
C18 H33 1.081227
C20 H34 1.082451

Solvation input

CPCM Dielectric -0.02627786Eh

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 -2488.80055522 Eh
Nuclear Repulsion 2341.92666687 Eh
Electronic Energy -4830.72722209 Eh
One Electron Energy -8087.48116459 Eh
Two Electron Energy 3256.75394250 Eh
Potential Energy -4971.50664003 Eh
Kinetic Energy 2482.70608482 Eh
Virial Ratio 2.00245477
Dispersion correction -0.022032796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.55813 -20.79683 -0.23869
y 16.42893 -15.44281 0.98612
z -9.99514 10.42372 0.42858
μ [Debye] 2.79955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80055522 Eh
Final Single Point Energy -2488.82258802
CPCM Dielectric -0.02627786 Eh
Nuclear Repulsion 2341.92666687 Eh
Dispersion correction -0.022032796 Eh

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