GENERAL INFO

Title: Profenofos_CONF669_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395182
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 1.884084
Cl2 C13 1.720726
S3 P4 2.051023
S3 C8 1.839810
P4 O6 1.588997
P4 O5 1.629260
P4 O7 1.481358
O5 C11 1.373801
O6 C12 1.448555
C8 H19 1.089511
C8 C9 1.516835
C8 H20 1.090656
C9 H21 1.093685
C9 C10 1.518491
C9 H22 1.090635
C10 H23 1.091281
C10 H24 1.090058
C10 H25 1.090974
C11 C13 1.389408
C11 C14 1.384448
C12 C15 1.506872
C12 H27 1.088229
C12 H26 1.091117
C13 C16 1.385713
C14 H28 1.081763
C14 C17 1.385292
C15 H30 1.090016
C15 H31 1.089702
C15 H29 1.090445
C16 H32 1.081400
C16 C18 1.386210
C17 C18 1.386312
C17 H33 1.081127

Solvation input

CPCM Dielectric -0.02564615Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05482453 Eh
Nuclear Repulsion 2252.43333468 Eh
Electronic Energy -6680.48815921 Eh
One Electron Energy -10617.59968783 Eh
Two Electron Energy 3937.11152862 Eh
Potential Energy -8847.48304763 Eh
Kinetic Energy 4419.42822310 Eh
Virial Ratio 2.00195197
Dispersion correction -0.017896271 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.07904 67.35725 -0.72179
y -20.21950 20.13396 -0.08555
z -1.03288 2.01002 0.97714
μ [Debye] 3.09548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05482453 Eh
Final Single Point Energy -4428.0727208
CPCM Dielectric -0.02564615 Eh
Nuclear Repulsion 2252.43333468 Eh
Dispersion correction -0.017896271 Eh

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