GENERAL INFO

Title: Profenofos_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395531
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 1.883568
Cl2 C13 1.721846
S3 P4 2.069604
S3 C8 1.837630
P4 O7 1.475201
P4 O5 1.622777
P4 O6 1.580388
O5 C11 1.359477
O6 C12 1.443161
C8 H19 1.091676
C8 C9 1.517334
C8 H20 1.088927
C9 H21 1.092423
C9 H22 1.093730
C9 C10 1.518072
C10 H23 1.090434
C10 H24 1.091847
C10 H25 1.091173
C11 C13 1.392463
C11 C14 1.387163
C12 C15 1.505195
C12 H26 1.092910
C12 H27 1.090581
C13 C16 1.384172
C14 C17 1.385899
C14 H28 1.081453
C15 H29 1.090629
C15 H30 1.090293
C15 H31 1.090336
C16 H32 1.081581
C16 C18 1.386001
C17 H33 1.081442
C17 C18 1.384909

Solvation input

CPCM Dielectric -0.02074033Eh

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 -4428.06771433 Eh
Nuclear Repulsion 2213.40194403 Eh
Electronic Energy -6641.46965836 Eh
One Electron Energy -10538.56694047 Eh
Two Electron Energy 3897.09728212 Eh
Potential Energy -8847.48401505 Eh
Kinetic Energy 4419.41630073 Eh
Virial Ratio 2.00195759
Dispersion correction -0.017304267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -89.48801 88.37900 -1.10901
y -16.68275 15.91153 -0.77122
z 1.14088 0.29384 1.43472
μ [Debye] 5.00878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06771433 Eh
Final Single Point Energy -4428.08501859
CPCM Dielectric -0.02074033 Eh
Nuclear Repulsion 2213.40194403 Eh
Dispersion correction -0.017304267 Eh

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