GENERAL INFO

Title: Profenofos_CONF874_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395377
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 1.884419
Cl2 C13 1.721649
S3 P4 2.057166
S3 C8 1.838374
P4 O7 1.476742
P4 O5 1.627070
P4 O6 1.587326
O5 C11 1.365168
O6 C12 1.445959
C8 C9 1.517158
C8 H20 1.091198
C8 H19 1.089038
C9 H21 1.094157
C9 H22 1.091046
C9 C10 1.518391
C10 H25 1.091939
C10 H24 1.091160
C10 H23 1.090479
C11 C13 1.389515
C11 C14 1.385416
C12 H27 1.089113
C12 H26 1.093013
C12 C15 1.507603
C13 C16 1.386509
C14 C17 1.384225
C14 H28 1.082173
C15 H30 1.090596
C15 H29 1.090843
C15 H31 1.089999
C16 H32 1.081615
C16 C18 1.385644
C17 H33 1.081425
C17 C18 1.386693

Solvation input

CPCM Dielectric -0.02283099Eh

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 -4428.06691086 Eh
Nuclear Repulsion 2222.18408463 Eh
Electronic Energy -6650.25099549 Eh
One Electron Energy -10556.67496849 Eh
Two Electron Energy 3906.42397300 Eh
Potential Energy -8847.48420134 Eh
Kinetic Energy 4419.41729047 Eh
Virial Ratio 2.00195719
Dispersion correction -0.017377711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -89.42249 87.71440 -1.70808
y -17.13277 16.12247 -1.01030
z 7.00129 -5.73699 1.26430
μ [Debye] 5.98090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06691086 Eh
Final Single Point Energy -4428.08428857
CPCM Dielectric -0.02283099 Eh
Nuclear Repulsion 2222.18408463 Eh
Dispersion correction -0.017377711 Eh

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