GENERAL INFO

Title: Profenofos_CONF769_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395435
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 1.883800
Cl2 C13 1.721895
S3 P4 2.054446
S3 C8 1.840257
P4 O5 1.636313
P4 O7 1.477545
P4 O6 1.582735
O5 C11 1.364675
O6 C12 1.451094
C8 H19 1.088369
C8 C9 1.517347
C8 H20 1.090699
C9 H22 1.091138
C9 H21 1.094052
C9 C10 1.518834
C10 H24 1.091200
C10 H23 1.090434
C10 H25 1.091691
C11 C14 1.387013
C11 C13 1.390524
C12 H27 1.088217
C12 H26 1.090971
C12 C15 1.507166
C13 C16 1.386274
C14 C17 1.384359
C14 H28 1.080843
C15 H31 1.090089
C15 H30 1.089840
C15 H29 1.090798
C16 H32 1.081561
C16 C18 1.385362
C17 C18 1.386075
C17 H33 1.081357

Solvation input

CPCM Dielectric -0.02056058Eh

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 -4428.06657549 Eh
Nuclear Repulsion 2234.41482133 Eh
Electronic Energy -6662.48139683 Eh
One Electron Energy -10581.14608651 Eh
Two Electron Energy 3918.66468968 Eh
Potential Energy -8847.48404184 Eh
Kinetic Energy 4419.41746635 Eh
Virial Ratio 2.00195707
Dispersion correction -0.017351249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.14044 81.78460 -1.35584
y -10.99217 11.02053 0.02836
z 5.19802 -3.70937 1.48865
μ [Debye] 5.11853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06657549 Eh
Final Single Point Energy -4428.08392674
CPCM Dielectric -0.02056058 Eh
Nuclear Repulsion 2234.41482133 Eh
Dispersion correction -0.017351249 Eh

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