GENERAL INFO

Title: Profenofos_CONF616_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395200
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 1.883702
Cl2 C13 1.719763
S3 C8 1.832310
S3 P4 2.065109
P4 O6 1.581653
P4 O7 1.481320
P4 O5 1.636581
O5 C11 1.367940
O6 C12 1.451017
C8 H20 1.091609
C8 H19 1.089085
C8 C9 1.516650
C9 H22 1.091931
C9 H21 1.092009
C9 C10 1.521333
C10 H25 1.091140
C10 H23 1.090014
C10 H24 1.091149
C11 C14 1.385766
C11 C13 1.389942
C12 C15 1.507722
C12 H27 1.087730
C12 H26 1.090975
C13 C16 1.386218
C14 C17 1.384473
C14 H28 1.081347
C15 H30 1.089847
C15 H29 1.090282
C15 H31 1.090368
C16 C18 1.385651
C16 H32 1.081319
C17 C18 1.386471
C17 H33 1.081106

Solvation input

CPCM Dielectric -0.02327295Eh

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 -4428.05401749 Eh
Nuclear Repulsion 2289.90086733 Eh
Electronic Energy -6717.95488482 Eh
One Electron Energy -10692.28966484 Eh
Two Electron Energy 3974.33478002 Eh
Potential Energy -8847.48713487 Eh
Kinetic Energy 4419.43311738 Eh
Virial Ratio 2.00195068
Dispersion correction -0.018912041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -57.69891 57.43765 -0.26126
y 3.17337 -2.99853 0.17483
z -10.33302 9.97321 -0.35981
μ [Debye] 1.21445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05401749 Eh
Final Single Point Energy -4428.07292953
CPCM Dielectric -0.02327295 Eh
Nuclear Repulsion 2289.90086733 Eh
Dispersion correction -0.018912041 Eh

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