GENERAL INFO

Title: Profenofos_CONF812_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395405
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 1.884017
Cl2 C13 1.721829
S3 C8 1.839209
S3 P4 2.059744
P4 O6 1.587749
P4 O5 1.628099
P4 O7 1.478740
O5 C11 1.364962
O6 C12 1.449659
C8 H19 1.091061
C8 C9 1.516384
C8 H20 1.090289
C9 H22 1.090570
C9 C10 1.522306
C9 H21 1.092136
C10 H24 1.091441
C10 H25 1.090520
C10 H23 1.091466
C11 C14 1.385107
C11 C13 1.390230
C12 H27 1.088617
C12 H26 1.092752
C12 C15 1.507126
C13 C16 1.386019
C14 H28 1.082368
C14 C17 1.385004
C15 H29 1.090580
C15 H30 1.089595
C15 H31 1.091106
C16 H32 1.081666
C16 C18 1.385875
C17 H33 1.081315
C17 C18 1.386179

Solvation input

CPCM Dielectric -0.02066756Eh

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 -4428.06717447 Eh
Nuclear Repulsion 2209.81152887 Eh
Electronic Energy -6637.87870333 Eh
One Electron Energy -10532.17576827 Eh
Two Electron Energy 3894.29706494 Eh
Potential Energy -8847.46967337 Eh
Kinetic Energy 4419.40249890 Eh
Virial Ratio 2.00196060
Dispersion correction -0.016399204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.94270 76.55765 -1.38505
y -15.82340 16.15650 0.33310
z -8.02440 8.02272 -0.00168
μ [Debye] 3.62091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06717447 Eh
Final Single Point Energy -4428.08357367
CPCM Dielectric -0.02066756 Eh
Nuclear Repulsion 2209.81152887 Eh
Dispersion correction -0.016399204 Eh

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