GENERAL INFO

Title: Profenofos_CONF797_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395414
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 1.883717
Cl2 C13 1.720809
S3 P4 2.065294
S3 C8 1.839443
P4 O5 1.623595
P4 O6 1.585032
P4 O7 1.475634
O5 C11 1.364339
O6 C12 1.447226
C8 H19 1.089245
C8 C9 1.519443
C8 H20 1.089090
C9 H21 1.093107
C9 C10 1.520193
C9 H22 1.092503
C10 H23 1.091571
C10 H25 1.091317
C10 H24 1.090296
C11 C13 1.390691
C11 C14 1.383697
C12 H26 1.092795
C12 H27 1.088474
C12 C15 1.507115
C13 C16 1.384878
C14 C17 1.385753
C14 H28 1.081978
C15 H29 1.090084
C15 H30 1.089307
C15 H31 1.090849
C16 H32 1.081618
C16 C18 1.386602
C17 H33 1.081327
C17 C18 1.386047

Solvation input

CPCM Dielectric -0.02227830Eh

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 -4428.06595722 Eh
Nuclear Repulsion 2223.69239894 Eh
Electronic Energy -6651.75835615 Eh
One Electron Energy -10559.63726297 Eh
Two Electron Energy 3907.87890682 Eh
Potential Energy -8847.48783297 Eh
Kinetic Energy 4419.42187575 Eh
Virial Ratio 2.00195593
Dispersion correction -0.016220223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.30594 76.08095 -0.22499
y -26.12595 24.76043 -1.36552
z -8.05856 9.36886 1.31030
μ [Debye] 4.84422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06595722 Eh
Final Single Point Energy -4428.08217744
CPCM Dielectric -0.0222783 Eh
Nuclear Repulsion 2223.69239894 Eh
Dispersion correction -0.016220223 Eh

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