GENERAL INFO

Title: Profenofos_CONF737_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395449
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 1.884676
Cl2 C13 1.720452
S3 P4 2.061146
S3 C8 1.837600
P4 O6 1.586631
P4 O7 1.479486
P4 O5 1.633891
O5 C11 1.369519
O6 C12 1.444072
C8 H19 1.089164
C8 H20 1.090330
C8 C9 1.516784
C9 C10 1.518438
C9 H21 1.092415
C9 H22 1.094216
C10 H25 1.090240
C10 H23 1.090518
C10 H24 1.091231
C11 C13 1.390284
C11 C14 1.385567
C12 H27 1.088840
C12 H26 1.091025
C12 C15 1.507709
C13 C16 1.386665
C14 C17 1.384860
C14 H28 1.081835
C15 H29 1.090163
C15 H30 1.090999
C15 H31 1.091061
C16 H32 1.081831
C16 C18 1.386157
C17 C18 1.386529
C17 H33 1.081421

Solvation input

CPCM Dielectric -0.01866339Eh

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 -4428.06468461 Eh
Nuclear Repulsion 2269.22760166 Eh
Electronic Energy -6697.29228627 Eh
One Electron Energy -10650.97244647 Eh
Two Electron Energy 3953.68016021 Eh
Potential Energy -8847.48538195 Eh
Kinetic Energy 4419.42069733 Eh
Virial Ratio 2.00195591
Dispersion correction -0.018985583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.34626 61.73903 -0.60724
y -27.72952 27.57578 -0.15375
z -11.15654 10.62255 -0.53399
μ [Debye] 2.09219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06468461 Eh
Final Single Point Energy -4428.0836702
CPCM Dielectric -0.01866339 Eh
Nuclear Repulsion 2269.22760166 Eh
Dispersion correction -0.018985583 Eh

Report data Creative Commons License
This HTML file Creative Commons License