GENERAL INFO

Title: Profenofos_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395530
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.883352
Cl2 C13 1.721186
S3 P4 2.073879
S3 C8 1.834943
P4 O7 1.477200
P4 O5 1.625976
P4 O6 1.580528
O5 C11 1.365162
O6 C12 1.443097
C8 H19 1.091727
C8 C9 1.517746
C8 H20 1.087862
C9 H21 1.092909
C9 H22 1.094247
C9 C10 1.518007
C10 H24 1.090780
C10 H25 1.092057
C10 H23 1.091849
C11 C13 1.389949
C11 C14 1.385135
C12 H26 1.090768
C12 H27 1.088877
C12 C15 1.507814
C13 C16 1.385349
C14 H28 1.081497
C14 C17 1.385160
C15 H29 1.090167
C15 H30 1.089001
C15 H31 1.090923
C16 H32 1.081705
C16 C18 1.386383
C17 H33 1.081359
C17 C18 1.386471

Solvation input

CPCM Dielectric -0.02043436Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06518425 Eh
Nuclear Repulsion 2255.59144106 Eh
Electronic Energy -6683.65662532 Eh
One Electron Energy -10623.37973014 Eh
Two Electron Energy 3939.72310482 Eh
Potential Energy -8847.47505952 Eh
Kinetic Energy 4419.40987527 Eh
Virial Ratio 2.00195848
Dispersion correction -0.017915527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.42979 82.55180 -0.87799
y -11.73054 11.85901 0.12847
z -1.61582 2.64404 1.02822
μ [Debye] 3.45219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06518425 Eh
Final Single Point Energy -4428.08309978
CPCM Dielectric -0.02043436 Eh
Nuclear Repulsion 2255.59144106 Eh
Dispersion correction -0.017915527 Eh

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