GENERAL INFO

Title: Profenofos_CONF390_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395281
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 1.883465
Cl2 C13 1.720742
S3 P4 2.058015
S3 C8 1.837195
P4 O7 1.481606
P4 O5 1.626506
P4 O6 1.587854
O5 C11 1.365218
O6 C12 1.447885
C8 H20 1.091126
C8 H19 1.087864
C8 C9 1.516107
C9 H21 1.093723
C9 C10 1.517510
C9 H22 1.092066
C10 H23 1.091328
C10 H24 1.089661
C10 H25 1.090098
C11 C14 1.385801
C11 C13 1.390647
C12 H27 1.087795
C12 H26 1.091328
C12 C15 1.508106
C13 C16 1.385506
C14 C17 1.385516
C14 H28 1.081834
C15 H29 1.090253
C15 H30 1.089594
C15 H31 1.089810
C16 H32 1.081469
C16 C18 1.385544
C17 C18 1.385992
C17 H33 1.081142

Solvation input

CPCM Dielectric -0.02531430Eh

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 -4428.05360371 Eh
Nuclear Repulsion 2238.39266107 Eh
Electronic Energy -6666.44626478 Eh
One Electron Energy -10589.59631869 Eh
Two Electron Energy 3923.15005392 Eh
Potential Energy -8847.47402521 Eh
Kinetic Energy 4419.42042150 Eh
Virial Ratio 2.00195346
Dispersion correction -0.017689952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.64172 74.99290 -1.64882
y -11.54499 11.84496 0.29997
z -2.34373 2.58559 0.24186
μ [Debye] 4.30389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05360371 Eh
Final Single Point Energy -4428.07129366
CPCM Dielectric -0.0253143 Eh
Nuclear Repulsion 2238.39266107 Eh
Dispersion correction -0.017689952 Eh

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