GENERAL INFO

Title: Profenofos_CONF839_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395392
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 1.882985
Cl2 C13 1.721161
S3 P4 2.057136
S3 C8 1.836222
P4 O6 1.585954
P4 O5 1.636405
P4 O7 1.479537
O5 C11 1.367885
O6 C12 1.447598
C8 H19 1.091893
C8 C9 1.516750
C8 H20 1.088746
C9 H21 1.090479
C9 C10 1.517923
C9 H22 1.094164
C10 H25 1.090442
C10 H23 1.091679
C10 H24 1.090222
C11 C13 1.389857
C11 C14 1.385958
C12 H27 1.088926
C12 H26 1.090701
C12 C15 1.506794
C13 C16 1.386768
C14 C17 1.384060
C14 H28 1.081399
C15 H29 1.091007
C15 H30 1.090067
C15 H31 1.090755
C16 H32 1.081775
C16 C18 1.385500
C17 C18 1.386297
C17 H33 1.081257

Solvation input

CPCM Dielectric -0.02090948Eh

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 -4428.06476872 Eh
Nuclear Repulsion 2283.68131506 Eh
Electronic Energy -6711.74608378 Eh
One Electron Energy -10679.50444948 Eh
Two Electron Energy 3967.75836570 Eh
Potential Energy -8847.47820516 Eh
Kinetic Energy 4419.41343644 Eh
Virial Ratio 2.00195757
Dispersion correction -0.019597101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -65.63758 64.59816 -1.03942
y -20.93812 21.09428 0.15616
z -1.51154 2.91733 1.40579
μ [Debye] 4.46157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06476872 Eh
Final Single Point Energy -4428.08436582
CPCM Dielectric -0.02090948 Eh
Nuclear Repulsion 2283.68131506 Eh
Dispersion correction -0.019597101 Eh

Report data Creative Commons License
This HTML file Creative Commons License