GENERAL INFO

Title: Profenofos_CONF782_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395425
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 1.884425
Cl2 C13 1.720194
S3 C8 1.835052
S3 P4 2.065148
P4 O7 1.479645
P4 O6 1.589612
P4 O5 1.630922
O5 C11 1.367752
O6 C12 1.443549
C8 H19 1.090372
C8 H20 1.089388
C8 C9 1.516702
C9 C10 1.518153
C9 H21 1.094086
C9 H22 1.092430
C10 H25 1.090471
C10 H23 1.090897
C10 H24 1.091376
C11 C13 1.389735
C11 C14 1.385617
C12 H27 1.089028
C12 H26 1.090921
C12 C15 1.508436
C13 C16 1.386010
C14 C17 1.384910
C14 H28 1.082061
C15 H30 1.091031
C15 H29 1.090118
C15 H31 1.091007
C16 H32 1.081687
C16 C18 1.386072
C17 C18 1.386432
C17 H33 1.081484

Solvation input

CPCM Dielectric -0.01920269Eh

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 -4428.06472758 Eh
Nuclear Repulsion 2258.88141712 Eh
Electronic Energy -6686.94614470 Eh
One Electron Energy -10630.14318155 Eh
Two Electron Energy 3943.19703686 Eh
Potential Energy -8847.48689594 Eh
Kinetic Energy 4419.42216836 Eh
Virial Ratio 2.00195559
Dispersion correction -0.019185326 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.90463 71.96696 -0.93766
y -27.91413 27.92605 0.01191
z -14.09727 13.36813 -0.72913
μ [Debye] 3.01928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06472758 Eh
Final Single Point Energy -4428.08391291
CPCM Dielectric -0.01920269 Eh
Nuclear Repulsion 2258.88141712 Eh
Dispersion correction -0.019185326 Eh

Report data Creative Commons License
This HTML file Creative Commons License