GENERAL INFO

Title: Profenofos_CONF800_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395130
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 1.883783
Cl2 C13 1.720576
S3 P4 2.051540
S3 C8 1.839151
P4 O7 1.480993
P4 O6 1.588271
P4 O5 1.631032
O5 C11 1.372605
O6 C12 1.449077
C8 H19 1.088380
C8 C9 1.516252
C8 H20 1.091377
C9 H21 1.093477
C9 H22 1.089910
C9 C10 1.518304
C10 H23 1.090500
C10 H24 1.091462
C10 H25 1.089928
C11 C13 1.389212
C11 C14 1.384339
C12 H26 1.090145
C12 H27 1.088231
C12 C15 1.506996
C13 C16 1.385903
C14 H28 1.081846
C14 C17 1.385027
C15 H30 1.089976
C15 H29 1.090531
C15 H31 1.090507
C16 C18 1.386231
C16 H32 1.081361
C17 C18 1.386651
C17 H33 1.081183

Solvation input

CPCM Dielectric -0.02501025Eh

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 -4428.05416526 Eh
Nuclear Repulsion 2291.32603850 Eh
Electronic Energy -6719.38020376 Eh
One Electron Energy -10694.44716672 Eh
Two Electron Energy 3975.06696295 Eh
Potential Energy -8847.47364122 Eh
Kinetic Energy 4419.41947596 Eh
Virial Ratio 2.00195381
Dispersion correction -0.020010630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -65.78503 65.74178 -0.04325
y -22.75210 22.27856 -0.47353
z -3.76113 5.44818 1.68705
μ [Debye] 4.45521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05416526 Eh
Final Single Point Energy -4428.07417589
CPCM Dielectric -0.02501025 Eh
Nuclear Repulsion 2291.3260385 Eh
Dispersion correction -0.020010630 Eh

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