GENERAL INFO

Title: Profenofos_CONF516_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395238
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 1.882943
Cl2 C13 1.720735
S3 C8 1.836977
S3 P4 2.053054
P4 O5 1.623562
P4 O6 1.589649
P4 O7 1.480780
O5 C11 1.371312
O6 C12 1.447611
C8 H20 1.089791
C8 H19 1.090843
C8 C9 1.517207
C9 H21 1.091689
C9 C10 1.521468
C9 H22 1.089971
C10 H23 1.090027
C10 H24 1.091094
C10 H25 1.091050
C11 C14 1.384314
C11 C13 1.389246
C12 H27 1.090588
C12 H26 1.087866
C12 C15 1.508242
C13 C16 1.385678
C14 C17 1.385370
C14 H28 1.081777
C15 H30 1.090025
C15 H29 1.090254
C15 H31 1.089811
C16 H32 1.081433
C16 C18 1.386288
C17 C18 1.386461
C17 H33 1.081160

Solvation input

CPCM Dielectric -0.02543868Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05568657 Eh
Nuclear Repulsion 2257.78998892 Eh
Electronic Energy -6685.84567549 Eh
One Electron Energy -10627.60364378 Eh
Two Electron Energy 3941.75796828 Eh
Potential Energy -8847.47642708 Eh
Kinetic Energy 4419.42074051 Eh
Virial Ratio 2.00195386
Dispersion correction -0.018317377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.89765 72.29783 -0.59981
y -17.78535 17.53311 -0.25224
z 0.40270 1.33795 1.74065
μ [Debye] 4.72341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05568657 Eh
Final Single Point Energy -4428.07400395
CPCM Dielectric -0.02543868 Eh
Nuclear Repulsion 2257.78998892 Eh
Dispersion correction -0.018317377 Eh

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