GENERAL INFO

Title: Profenofos_CONF146_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395532
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 1.883930
Cl2 C13 1.721654
S3 P4 2.072354
S3 C8 1.832485
P4 O7 1.476020
P4 O5 1.629462
P4 O6 1.580399
O5 C11 1.365924
O6 C12 1.445008
C8 H19 1.091641
C8 C9 1.517174
C8 H20 1.089527
C9 H21 1.092023
C9 H22 1.092479
C9 C10 1.521596
C10 H23 1.090457
C10 H24 1.091383
C10 H25 1.091401
C11 C13 1.389853
C11 C14 1.384788
C12 C15 1.506051
C12 H26 1.092105
C12 H27 1.089611
C13 C16 1.384991
C14 C17 1.385393
C14 H28 1.081893
C15 H30 1.090136
C15 H31 1.090654
C15 H29 1.090291
C16 C18 1.386381
C16 H32 1.081613
C17 C18 1.386510
C17 H33 1.081428

Solvation input

CPCM Dielectric -0.02068226Eh

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 -4428.06796428 Eh
Nuclear Repulsion 2241.61707131 Eh
Electronic Energy -6669.68503560 Eh
One Electron Energy -10595.31101403 Eh
Two Electron Energy 3925.62597844 Eh
Potential Energy -8847.48669557 Eh
Kinetic Energy 4419.41873129 Eh
Virial Ratio 2.00195710
Dispersion correction -0.017354435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.01794 84.13851 -0.87944
y -13.13608 13.13877 0.00269
z -3.81684 5.08237 1.26553
μ [Debye] 3.91716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06796428 Eh
Final Single Point Energy -4428.08531872
CPCM Dielectric -0.02068226 Eh
Nuclear Repulsion 2241.61707131 Eh
Dispersion correction -0.017354435 Eh

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