GENERAL INFO

Title: Profenofos_CONF775_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395431
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 1.883065
Cl2 C13 1.721845
S3 P4 2.055317
S3 C8 1.838715
P4 O5 1.636548
P4 O7 1.477944
P4 O6 1.582960
O5 C11 1.364001
O6 C12 1.448979
C8 C9 1.517305
C8 H19 1.088478
C8 H20 1.090933
C9 H22 1.090833
C9 H21 1.094074
C9 C10 1.518535
C10 H24 1.091761
C10 H23 1.090589
C10 H25 1.091995
C11 C14 1.386481
C11 C13 1.390504
C12 H27 1.088685
C12 H26 1.091137
C12 C15 1.507610
C13 C16 1.386493
C14 C17 1.384124
C14 H28 1.081454
C15 H31 1.090546
C15 H30 1.090178
C15 H29 1.091039
C16 H32 1.081868
C16 C18 1.385481
C17 C18 1.386401
C17 H33 1.081517

Solvation input

CPCM Dielectric -0.02112695Eh

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 -4428.06632482 Eh
Nuclear Repulsion 2234.57308046 Eh
Electronic Energy -6662.63940529 Eh
One Electron Energy -10581.42677925 Eh
Two Electron Energy 3918.78737396 Eh
Potential Energy -8847.47952595 Eh
Kinetic Energy 4419.41320113 Eh
Virial Ratio 2.00195798
Dispersion correction -0.017393691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.39932 82.06031 -1.33901
y -12.03778 12.07388 0.03611
z 5.63277 -4.01571 1.61706
μ [Debye] 5.33725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06632482 Eh
Final Single Point Energy -4428.08371851
CPCM Dielectric -0.02112695 Eh
Nuclear Repulsion 2234.57308046 Eh
Dispersion correction -0.017393691 Eh

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