GENERAL INFO

Title: Profenofos_CONF892_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395367
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 1.883813
Cl2 C13 1.721838
S3 P4 2.053742
S3 C8 1.831346
P4 O6 1.588875
P4 O7 1.477843
P4 O5 1.626210
O5 C11 1.366146
O6 C12 1.445835
C8 H19 1.088653
C8 C9 1.516651
C8 H20 1.092437
C9 C10 1.521820
C9 H22 1.091993
C9 H21 1.089999
C10 H24 1.090417
C10 H25 1.091325
C10 H23 1.091337
C11 C13 1.390118
C11 C14 1.386271
C12 H26 1.090579
C12 H27 1.090098
C12 C15 1.506422
C13 C16 1.385722
C14 C17 1.385199
C14 H28 1.082258
C15 H29 1.090221
C15 H30 1.090544
C15 H31 1.090598
C16 C18 1.385465
C16 H32 1.081742
C17 H33 1.081365
C17 C18 1.385917

Solvation input

CPCM Dielectric -0.02073349Eh

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 -4428.06628964 Eh
Nuclear Repulsion 2264.16661619 Eh
Electronic Energy -6692.23290583 Eh
One Electron Energy -10639.86443916 Eh
Two Electron Energy 3947.63153333 Eh
Potential Energy -8847.47677560 Eh
Kinetic Energy 4419.41048596 Eh
Virial Ratio 2.00195859
Dispersion correction -0.018748641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -64.09568 63.93867 -0.15701
y -19.01167 18.16266 -0.84902
z -0.48278 2.13628 1.65351
μ [Debye] 4.74137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06628964 Eh
Final Single Point Energy -4428.08503828
CPCM Dielectric -0.02073349 Eh
Nuclear Repulsion 2264.16661619 Eh
Dispersion correction -0.018748641 Eh

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