GENERAL INFO

Title: Profenofos_CONF789_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395421
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 1.883931
Cl2 C13 1.721530
S3 P4 2.066762
S3 C8 1.840752
P4 O5 1.627741
P4 O7 1.475600
P4 O6 1.580913
O5 C11 1.366099
O6 C12 1.445320
C8 C9 1.519571
C8 H20 1.090432
C8 H19 1.088423
C9 H22 1.092947
C9 H21 1.092997
C9 C10 1.519942
C10 H25 1.091603
C10 H24 1.091023
C10 H23 1.090476
C11 C13 1.390043
C11 C14 1.384748
C12 C15 1.506438
C12 H26 1.092104
C12 H27 1.089637
C13 C16 1.385558
C14 C17 1.384967
C14 H28 1.081735
C15 H29 1.090503
C15 H30 1.090682
C15 H31 1.090389
C16 H32 1.081881
C16 C18 1.386429
C17 C18 1.386353
C17 H33 1.081312

Solvation input

CPCM Dielectric -0.02172367Eh

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 -4428.06670202 Eh
Nuclear Repulsion 2240.05929720 Eh
Electronic Energy -6668.12599921 Eh
One Electron Energy -10592.15217655 Eh
Two Electron Energy 3924.02617733 Eh
Potential Energy -8847.48439200 Eh
Kinetic Energy 4419.41768998 Eh
Virial Ratio 2.00195705
Dispersion correction -0.017085768 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.26393 83.15394 -1.10999
y -10.82233 10.38225 -0.44009
z 1.13851 0.13218 1.27069
μ [Debye] 4.43206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06670202 Eh
Final Single Point Energy -4428.08378778
CPCM Dielectric -0.02172367 Eh
Nuclear Repulsion 2240.0592972 Eh
Dispersion correction -0.017085768 Eh

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