GENERAL INFO

Title: Profenofos_CONF805_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395409
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 1.883280
Cl2 C13 1.721712
S3 C8 1.839313
S3 P4 2.055241
P4 O7 1.476272
P4 O5 1.624546
P4 O6 1.592667
O5 C11 1.364293
O6 C12 1.446566
C8 C9 1.516989
C8 H20 1.089432
C8 H19 1.091387
C9 H22 1.093795
C9 C10 1.518691
C9 H21 1.090770
C10 H24 1.091107
C10 H23 1.091804
C10 H25 1.090164
C11 C13 1.390265
C11 C14 1.385989
C12 C15 1.507526
C12 H26 1.093204
C12 H27 1.088967
C13 C16 1.385482
C14 C17 1.384896
C14 H28 1.082372
C15 H31 1.090823
C15 H29 1.090342
C15 H30 1.089756
C16 H32 1.081570
C16 C18 1.385726
C17 H33 1.081473
C17 C18 1.386032

Solvation input

CPCM Dielectric -0.02287057Eh

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 -4428.06653398 Eh
Nuclear Repulsion 2224.16529533 Eh
Electronic Energy -6652.23182931 Eh
One Electron Energy -10560.61438365 Eh
Two Electron Energy 3908.38255434 Eh
Potential Energy -8847.48402220 Eh
Kinetic Energy 4419.41748822 Eh
Virial Ratio 2.00195706
Dispersion correction -0.017309393 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.38831 75.72658 -1.66174
y -18.40916 17.74834 -0.66082
z 4.79919 -2.81698 1.98221
μ [Debye] 6.78579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06653398 Eh
Final Single Point Energy -4428.08384338
CPCM Dielectric -0.02287057 Eh
Nuclear Repulsion 2224.16529533 Eh
Dispersion correction -0.017309393 Eh

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