GENERAL INFO

Title: Profenofos_CONF766_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395601
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 1.880811
Cl2 C13 1.716757
S3 C8 1.833812
S3 P4 2.061969
P4 O5 1.625398
P4 O7 1.474762
P4 O6 1.592778
O5 C11 1.365155
O6 C12 1.436323
C8 H20 1.090187
C8 H19 1.091383
C8 C9 1.517525
C9 H22 1.089826
C9 C10 1.522962
C9 H21 1.092204
C10 H24 1.091242
C10 H25 1.089505
C10 H23 1.090777
C11 C14 1.385329
C11 C13 1.390442
C12 H27 1.091739
C12 C15 1.512067
C12 H26 1.089450
C13 C16 1.385970
C14 C17 1.384532
C14 H28 1.081014
C15 H31 1.089628
C15 H29 1.090343
C15 H30 1.089809
C16 C18 1.385877
C16 H32 1.080997
C17 C18 1.385775
C17 H33 1.080592

Total SCF energy

Value Units
Total Energy -4428.04592058 Eh
Nuclear Repulsion 2207.91708459 Eh
Electronic Energy -6635.96300517 Eh
One Electron Energy -10527.74979053 Eh
Two Electron Energy 3891.78678536 Eh
Potential Energy -8847.51520891 Eh
Kinetic Energy 4419.46928833 Eh
Virial Ratio 2.00194065
Dispersion correction -0.016233064 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.74834 81.91911 -0.82923
y -28.22178 28.09670 -0.12508
z -8.67262 8.36543 -0.30719
μ [Debye] 2.27009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04592058 Eh
Final Single Point Energy -4428.06215365
Nuclear Repulsion 2207.91708459 Eh
Dispersion correction -0.016233064 Eh

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