GENERAL INFO

Title: Profenofos_CONF543_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395465
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 1.883722
Cl2 C13 1.722303
S3 P4 2.063600
S3 C8 1.836108
P4 O5 1.631085
P4 O7 1.478781
P4 O6 1.584811
O5 C11 1.363833
O6 C12 1.452861
C8 H19 1.091626
C8 C9 1.516833
C8 H20 1.088751
C9 H21 1.092721
C9 H22 1.093997
C9 C10 1.518174
C10 H25 1.090329
C10 H23 1.091657
C10 H24 1.090651
C11 C13 1.390425
C11 C14 1.385713
C12 H27 1.091717
C12 H26 1.088729
C12 C15 1.506172
C13 C16 1.385959
C14 H28 1.082194
C14 C17 1.384762
C15 H29 1.090312
C15 H31 1.089539
C15 H30 1.091045
C16 H32 1.081695
C16 C18 1.385864
C17 H33 1.081161
C17 C18 1.385603

Solvation input

CPCM Dielectric -0.01993885Eh

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 -4428.06644534 Eh
Nuclear Repulsion 2210.34233327 Eh
Electronic Energy -6638.40877861 Eh
One Electron Energy -10533.08087413 Eh
Two Electron Energy 3894.67209552 Eh
Potential Energy -8847.47951158 Eh
Kinetic Energy 4419.41306624 Eh
Virial Ratio 2.00195804
Dispersion correction -0.017018209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.73271 86.49063 -1.24207
y -19.68192 19.09916 -0.58276
z -2.77616 2.86094 0.08478
μ [Debye] 3.49397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06644534 Eh
Final Single Point Energy -4428.08346355
CPCM Dielectric -0.01993885 Eh
Nuclear Repulsion 2210.34233327 Eh
Dispersion correction -0.017018209 Eh

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