GENERAL INFO

Title: Profenofos_CONF491_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395247
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 1.882880
Cl2 C13 1.720405
S3 P4 2.059135
S3 C8 1.836511
P4 O7 1.481939
P4 O5 1.628683
P4 O6 1.586022
O5 C11 1.369378
O6 C12 1.451204
C8 H19 1.091204
C8 C9 1.517766
C8 H20 1.088547
C9 H21 1.092447
C9 H22 1.093255
C9 C10 1.518194
C10 H25 1.089844
C10 H24 1.090253
C10 H23 1.091261
C11 C14 1.384439
C11 C13 1.389773
C12 C15 1.507934
C12 H27 1.087724
C12 H26 1.090464
C13 C16 1.385268
C14 C17 1.385356
C14 H28 1.081449
C15 H31 1.089681
C15 H30 1.090239
C15 H29 1.090240
C16 H32 1.081514
C16 C18 1.386292
C17 H33 1.081101
C17 C18 1.386440

Solvation input

CPCM Dielectric -0.02419803Eh

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 -4428.05527204 Eh
Nuclear Repulsion 2245.57150611 Eh
Electronic Energy -6673.62677815 Eh
One Electron Energy -10604.00181095 Eh
Two Electron Energy 3930.37503280 Eh
Potential Energy -8847.48886068 Eh
Kinetic Energy 4419.43358865 Eh
Virial Ratio 2.00195086
Dispersion correction -0.017031486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.74926 82.57867 -1.17059
y -8.79731 8.76689 -0.03042
z -5.42323 5.18132 -0.24192
μ [Debye] 3.03925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05527204 Eh
Final Single Point Energy -4428.07230352
CPCM Dielectric -0.02419803 Eh
Nuclear Repulsion 2245.57150611 Eh
Dispersion correction -0.017031486 Eh

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