GENERAL INFO

Title: Profenofos_CONF522_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395233
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 1.882822
Cl2 C13 1.720266
S3 P4 2.059998
S3 C8 1.833070
P4 O7 1.481086
P4 O5 1.629966
P4 O6 1.585323
O5 C11 1.369936
O6 C12 1.450831
C8 H19 1.091180
C8 C9 1.516951
C8 H20 1.089466
C9 H21 1.091577
C9 H22 1.092293
C9 C10 1.521678
C10 H25 1.091034
C10 H23 1.089871
C10 H24 1.091017
C11 C14 1.384991
C11 C13 1.389882
C12 C15 1.508031
C12 H27 1.087454
C12 H26 1.090668
C13 C16 1.385303
C14 C17 1.385151
C14 H28 1.081407
C15 H31 1.089774
C15 H30 1.090048
C15 H29 1.090069
C16 C18 1.386332
C16 H32 1.081560
C17 H33 1.081167
C17 C18 1.386435

Solvation input

CPCM Dielectric -0.02407882Eh

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 -4428.05583372 Eh
Nuclear Repulsion 2230.17619696 Eh
Electronic Energy -6658.23203068 Eh
One Electron Energy -10573.16354291 Eh
Two Electron Energy 3914.93151222 Eh
Potential Energy -8847.48964997 Eh
Kinetic Energy 4419.43381625 Eh
Virial Ratio 2.00195093
Dispersion correction -0.016489727 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.19002 82.01579 -1.17423
y -11.67786 11.65394 -0.02392
z -9.16559 8.87736 -0.28823
μ [Debye] 3.07385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05583372 Eh
Final Single Point Energy -4428.07232345
CPCM Dielectric -0.02407882 Eh
Nuclear Repulsion 2230.17619696 Eh
Dispersion correction -0.016489727 Eh

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