GENERAL INFO

Title: Profenofos_CONF559_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395223
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 1.883478
Cl2 C13 1.722236
S3 P4 2.057206
S3 C8 1.837884
P4 O5 1.624047
P4 O7 1.479802
P4 O6 1.584853
O5 C11 1.362739
O6 C12 1.448342
C8 H20 1.091207
C8 H19 1.089587
C8 C9 1.516842
C9 H21 1.093207
C9 H22 1.090101
C9 C10 1.518160
C10 H23 1.089972
C10 H25 1.091510
C10 H24 1.090792
C11 C13 1.391804
C11 C14 1.386355
C12 C15 1.508652
C12 H26 1.087205
C12 H27 1.090728
C13 C16 1.384400
C14 C17 1.385604
C14 H28 1.081698
C15 H31 1.090384
C15 H30 1.090187
C15 H29 1.089722
C16 H32 1.081560
C16 C18 1.386082
C17 C18 1.385105
C17 H33 1.081036

Solvation input

CPCM Dielectric -0.02516071Eh

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 -4428.05534321 Eh
Nuclear Repulsion 2244.66831908 Eh
Electronic Energy -6672.72366229 Eh
One Electron Energy -10601.16032683 Eh
Two Electron Energy 3928.43666454 Eh
Potential Energy -8847.47593826 Eh
Kinetic Energy 4419.42059505 Eh
Virial Ratio 2.00195382
Dispersion correction -0.018520536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.34478 84.20288 -1.14190
y -8.39041 7.32905 -1.06136
z 5.64931 -4.36235 1.28696
μ [Debye] 5.13840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05534321 Eh
Final Single Point Energy -4428.07386375
CPCM Dielectric -0.02516071 Eh
Nuclear Repulsion 2244.66831908 Eh
Dispersion correction -0.018520536 Eh

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