GENERAL INFO

Title: Profenofos_CONF384_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395283
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 1.883099
Cl2 C13 1.720151
S3 P4 2.074020
S3 C8 1.833109
P4 O5 1.620983
P4 O6 1.586504
P4 O7 1.478698
O5 C11 1.371886
O6 C12 1.447456
C8 C9 1.517017
C8 H20 1.088836
C8 H19 1.091218
C9 H22 1.091801
C9 H21 1.091752
C9 C10 1.521239
C10 H25 1.091047
C10 H24 1.090979
C10 H23 1.090142
C11 C14 1.383688
C11 C13 1.390257
C12 H27 1.088018
C12 C15 1.507713
C12 H26 1.093081
C13 C16 1.385660
C14 C17 1.385747
C14 H28 1.081829
C15 H30 1.089861
C15 H29 1.089970
C15 H31 1.089363
C16 C18 1.386883
C16 H32 1.081651
C17 C18 1.385673
C17 H33 1.081033

Solvation input

CPCM Dielectric -0.02654159Eh

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 -4428.05362309 Eh
Nuclear Repulsion 2227.19883946 Eh
Electronic Energy -6655.25246255 Eh
One Electron Energy -10566.74268991 Eh
Two Electron Energy 3911.49022736 Eh
Potential Energy -8847.47520382 Eh
Kinetic Energy 4419.42158073 Eh
Virial Ratio 2.00195321
Dispersion correction -0.016823853 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.74590 84.32427 -0.42163
y -25.82120 24.53883 -1.28237
z -6.90374 8.74853 1.84478
μ [Debye] 5.81037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05362309 Eh
Final Single Point Energy -4428.07044694
CPCM Dielectric -0.02654159 Eh
Nuclear Repulsion 2227.19883946 Eh
Dispersion correction -0.016823853 Eh

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