GENERAL INFO

Title: Profenofos_CONF748_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395445
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 1.883887
Cl2 C13 1.721053
S3 P4 2.057988
S3 C8 1.836199
P4 O7 1.479557
P4 O5 1.628578
P4 O6 1.586205
O5 C11 1.365125
O6 C12 1.450279
C8 H19 1.091763
C8 C9 1.517693
C8 H20 1.088842
C9 H21 1.092417
C9 H22 1.093801
C9 C10 1.517995
C10 H24 1.090315
C10 H25 1.091555
C10 H23 1.090187
C11 C14 1.385072
C11 C13 1.390191
C12 H27 1.091834
C12 H26 1.088609
C12 C15 1.506724
C13 C16 1.385586
C14 C17 1.384923
C14 H28 1.081497
C15 H30 1.089834
C15 H29 1.089354
C15 H31 1.090868
C16 H32 1.081474
C16 C18 1.385771
C17 H33 1.081243
C17 C18 1.386436

Solvation input

CPCM Dielectric -0.01990878Eh

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 -4428.06763979 Eh
Nuclear Repulsion 2229.44562658 Eh
Electronic Energy -6657.51326637 Eh
One Electron Energy -10571.56991891 Eh
Two Electron Energy 3914.05665254 Eh
Potential Energy -8847.50063506 Eh
Kinetic Energy 4419.43299527 Eh
Virial Ratio 2.00195379
Dispersion correction -0.016969926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.92464 87.72726 -1.19738
y -9.54204 9.73868 0.19665
z -6.81193 6.55118 -0.26074
μ [Debye] 3.15468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06763979 Eh
Final Single Point Energy -4428.08460971
CPCM Dielectric -0.01990878 Eh
Nuclear Repulsion 2229.44562658 Eh
Dispersion correction -0.016969926 Eh

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