GENERAL INFO

Title: Profenofos_CONF720_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395457
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 1.884312
Cl2 C13 1.722204
S3 P4 2.055307
S3 C8 1.832579
P4 O5 1.638400
P4 O7 1.476679
P4 O6 1.580667
O5 C11 1.365102
O6 C12 1.451954
C8 C9 1.516828
C8 H20 1.089329
C8 H19 1.092064
C9 C10 1.521450
C9 H21 1.092207
C9 H22 1.090662
C10 H24 1.091453
C10 H25 1.090322
C10 H23 1.091356
C11 C13 1.390195
C11 C14 1.384687
C12 C15 1.507083
C12 H26 1.091383
C12 H27 1.088904
C13 C16 1.385663
C14 C17 1.385206
C14 H28 1.082251
C15 H31 1.090821
C15 H30 1.088878
C15 H29 1.090457
C16 H32 1.081645
C16 C18 1.386021
C17 H33 1.081306
C17 C18 1.386063

Solvation input

CPCM Dielectric -0.02384582Eh

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 -4428.06675828 Eh
Nuclear Repulsion 2245.21460529 Eh
Electronic Energy -6673.28136356 Eh
One Electron Energy -10602.57802446 Eh
Two Electron Energy 3929.29666090 Eh
Potential Energy -8847.47885707 Eh
Kinetic Energy 4419.41209879 Eh
Virial Ratio 2.00195833
Dispersion correction -0.018114954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.10354 75.69632 -1.40722
y -17.05833 15.78755 -1.27079
z 12.88353 -10.90560 1.97793
μ [Debye] 6.96443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06675828 Eh
Final Single Point Energy -4428.08487323
CPCM Dielectric -0.02384582 Eh
Nuclear Repulsion 2245.21460529 Eh
Dispersion correction -0.018114954 Eh

Report data Creative Commons License
This HTML file Creative Commons License