GENERAL INFO

Title: Profenofos_CONF842_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395390
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 1.883969
Cl2 C13 1.721199
S3 P4 2.068711
S3 C8 1.838702
P4 O5 1.627710
P4 O7 1.475327
P4 O6 1.580035
O5 C11 1.367221
O6 C12 1.444634
C8 H20 1.090208
C8 C9 1.519539
C8 H19 1.089013
C9 H21 1.092837
C9 C10 1.521754
C9 H22 1.092382
C10 H25 1.090340
C10 H24 1.091139
C10 H23 1.091236
C11 C13 1.389645
C11 C14 1.385042
C12 C15 1.506617
C12 H26 1.092130
C12 H27 1.089533
C13 C16 1.385642
C14 H28 1.081667
C14 C17 1.384856
C15 H29 1.090727
C15 H30 1.090637
C15 H31 1.090459
C16 C18 1.386223
C16 H32 1.081705
C17 C18 1.386379
C17 H33 1.081387

Solvation input

CPCM Dielectric -0.02180530Eh

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 -4428.06744734 Eh
Nuclear Repulsion 2223.82959256 Eh
Electronic Energy -6651.89703990 Eh
One Electron Energy -10559.74986484 Eh
Two Electron Energy 3907.85282493 Eh
Potential Energy -8847.49063653 Eh
Kinetic Energy 4419.42318919 Eh
Virial Ratio 2.00195597
Dispersion correction -0.016263511 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.81979 83.61658 -1.20321
y -12.57382 12.44329 -0.13053
z -0.33108 1.57902 1.24794
μ [Debye] 4.41872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06744734 Eh
Final Single Point Energy -4428.08371085
CPCM Dielectric -0.0218053 Eh
Nuclear Repulsion 2223.82959256 Eh
Dispersion correction -0.016263511 Eh

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