GENERAL INFO

Title: Profenofos_CONF764_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395151
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 1.883003
Cl2 C13 1.722151
S3 P4 2.053709
S3 C8 1.835612
P4 O7 1.481486
P4 O6 1.588271
P4 O5 1.631680
O5 C11 1.373897
O6 C12 1.453369
C8 C9 1.516779
C8 H20 1.089740
C8 H19 1.091219
C9 H22 1.090227
C9 H21 1.091592
C9 C10 1.521402
C10 H25 1.090087
C10 H24 1.091076
C10 H23 1.091218
C11 C14 1.384144
C11 C13 1.389245
C12 H27 1.088233
C12 H26 1.090422
C12 C15 1.506106
C13 C16 1.385963
C14 C17 1.385194
C14 H28 1.081781
C15 H31 1.090260
C15 H30 1.089732
C15 H29 1.090665
C16 H32 1.081573
C16 C18 1.386645
C17 H33 1.081098
C17 C18 1.386236

Solvation input

CPCM Dielectric -0.02587165Eh

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 -4428.05522131 Eh
Nuclear Repulsion 2252.80236562 Eh
Electronic Energy -6680.85758693 Eh
One Electron Energy -10618.28789272 Eh
Two Electron Energy 3937.43030579 Eh
Potential Energy -8847.47079040 Eh
Kinetic Energy 4419.41556908 Eh
Virial Ratio 2.00195493
Dispersion correction -0.018117645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.51132 65.91428 -0.59705
y -17.98166 18.29400 0.31234
z -7.20027 8.12707 0.92680
μ [Debye] 2.91253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05522131 Eh
Final Single Point Energy -4428.07333896
CPCM Dielectric -0.02587165 Eh
Nuclear Repulsion 2252.80236562 Eh
Dispersion correction -0.018117645 Eh

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