GENERAL INFO

Title: Profenofos_CONF495_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395244
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 1.882498
Cl2 C13 1.720898
S3 P4 2.072209
S3 C8 1.837510
P4 O6 1.587063
P4 O7 1.480484
P4 O5 1.626690
O5 C11 1.371741
O6 C12 1.448329
C8 H20 1.089639
C8 H19 1.088497
C8 C9 1.517306
C9 H21 1.092277
C9 H22 1.093749
C9 C10 1.518142
C10 H24 1.090623
C10 H23 1.090350
C10 H25 1.090125
C11 C13 1.389883
C11 C14 1.384494
C12 C15 1.508794
C12 H27 1.090740
C12 H26 1.088015
C13 C16 1.386277
C14 C17 1.384661
C14 H28 1.081172
C15 H29 1.089447
C15 H30 1.090431
C15 H31 1.090691
C16 C18 1.386102
C16 H32 1.081556
C17 C18 1.386243
C17 H33 1.081022

Solvation input

CPCM Dielectric -0.02645314Eh

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 -4428.05206805 Eh
Nuclear Repulsion 2283.99035749 Eh
Electronic Energy -6712.04242555 Eh
One Electron Energy -10680.91740403 Eh
Two Electron Energy 3968.87497848 Eh
Potential Energy -8847.47422839 Eh
Kinetic Energy 4419.42216034 Eh
Virial Ratio 2.00195272
Dispersion correction -0.019017127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.88214 70.43080 -1.45134
y -1.92541 0.67848 -1.24693
z -0.78874 1.67709 0.88834
μ [Debye] 5.36215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05206805 Eh
Final Single Point Energy -4428.07108518
CPCM Dielectric -0.02645314 Eh
Nuclear Repulsion 2283.99035749 Eh
Dispersion correction -0.019017127 Eh

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