GENERAL INFO

Title: Profenofos_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395314
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 1.882983
Cl2 C13 1.720302
S3 P4 2.063062
S3 C8 1.836112
P4 O5 1.627207
P4 O6 1.584170
P4 O7 1.478834
O5 C11 1.370651
O6 C12 1.449871
C8 H20 1.090580
C8 C9 1.517109
C8 H19 1.090699
C9 H22 1.090780
C9 H21 1.091881
C9 C10 1.521192
C10 H23 1.091066
C10 H24 1.090101
C10 H25 1.091066
C11 C14 1.384066
C11 C13 1.390558
C12 H27 1.090295
C12 C15 1.508018
C12 H26 1.087594
C13 C16 1.385311
C14 H28 1.081331
C14 C17 1.385799
C15 H29 1.090188
C15 H30 1.089665
C15 H31 1.090196
C16 C18 1.386686
C16 H32 1.081584
C17 C18 1.385890
C17 H33 1.081091

Solvation input

CPCM Dielectric -0.02673598Eh

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 -4428.05387338 Eh
Nuclear Repulsion 2234.09000078 Eh
Electronic Energy -6662.14387416 Eh
One Electron Energy -10580.56759482 Eh
Two Electron Energy 3918.42372066 Eh
Potential Energy -8847.48073636 Eh
Kinetic Energy 4419.42686298 Eh
Virial Ratio 2.00195207
Dispersion correction -0.016920126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.43056 80.28354 -0.14702
y -25.12203 24.19976 -0.92226
z -8.08510 9.57543 1.49034
μ [Debye] 4.47045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05387338 Eh
Final Single Point Energy -4428.07079351
CPCM Dielectric -0.02673598 Eh
Nuclear Repulsion 2234.09000078 Eh
Dispersion correction -0.016920126 Eh

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