GENERAL INFO

Title: Profenofos_CONF518_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395478
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 1.883881
Cl2 C13 1.721909
S3 C8 1.836907
S3 P4 2.060903
P4 O7 1.478188
P4 O5 1.628091
P4 O6 1.585253
O5 C11 1.362791
O6 C12 1.450376
C8 C9 1.517476
C8 H20 1.091174
C8 H19 1.091177
C9 H21 1.090689
C9 C10 1.521451
C9 H22 1.092139
C10 H25 1.090482
C10 H24 1.091513
C10 H23 1.091484
C11 C13 1.391359
C11 C14 1.386341
C12 H27 1.088439
C12 H26 1.090950
C12 C15 1.507803
C13 C16 1.385514
C14 C17 1.385092
C14 H28 1.082083
C15 H30 1.090882
C15 H31 1.089490
C15 H29 1.090136
C16 C18 1.385748
C16 H32 1.081754
C17 C18 1.385200
C17 H33 1.081314

Solvation input

CPCM Dielectric -0.02019553Eh

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 -4428.06601729 Eh
Nuclear Repulsion 2204.89489167 Eh
Electronic Energy -6632.96090896 Eh
One Electron Energy -10522.17418115 Eh
Two Electron Energy 3889.21327219 Eh
Potential Energy -8847.47908238 Eh
Kinetic Energy 4419.41306509 Eh
Virial Ratio 2.00195794
Dispersion correction -0.016635342 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.78758 78.32411 -1.46348
y -19.60555 19.00919 -0.59636
z -8.20040 8.25441 0.05402
μ [Debye] 4.01919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06601729 Eh
Final Single Point Energy -4428.08265263
CPCM Dielectric -0.02019553 Eh
Nuclear Repulsion 2204.89489167 Eh
Dispersion correction -0.016635342 Eh

Report data Creative Commons License
This HTML file Creative Commons License