GENERAL INFO

Title: Profenofos_CONF116_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395540
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 1.884010
Cl2 C13 1.721491
S3 P4 2.071156
S3 C8 1.834680
P4 O7 1.476683
P4 O5 1.625989
P4 O6 1.580689
O5 C11 1.360367
O6 C12 1.446554
C8 H19 1.091594
C8 C9 1.517137
C8 H20 1.089573
C9 H21 1.091939
C9 H22 1.092344
C9 C10 1.521850
C10 H23 1.091286
C10 H25 1.090473
C10 H24 1.091393
C11 C13 1.391419
C11 C14 1.385935
C12 C15 1.506184
C12 H26 1.092015
C12 H27 1.089403
C13 C16 1.384903
C14 H28 1.081923
C14 C17 1.385405
C15 H29 1.089974
C15 H30 1.090777
C15 H31 1.090256
C16 H32 1.081641
C16 C18 1.385966
C17 H33 1.081238
C17 C18 1.385703

Solvation input

CPCM Dielectric -0.02098833Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06749203 Eh
Nuclear Repulsion 2217.31484493 Eh
Electronic Energy -6645.38233696 Eh
One Electron Energy -10546.40851133 Eh
Two Electron Energy 3901.02617437 Eh
Potential Energy -8847.47113650 Eh
Kinetic Energy 4419.40364447 Eh
Virial Ratio 2.00196041
Dispersion correction -0.017291498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.28090 86.27842 -1.00248
y -18.38427 17.95098 -0.43329
z -2.39509 3.96757 1.57248
μ [Debye] 4.86633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06749203 Eh
Final Single Point Energy -4428.08478353
CPCM Dielectric -0.02098833 Eh
Nuclear Repulsion 2217.31484493 Eh
Dispersion correction -0.017291498 Eh

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