GENERAL INFO

Title: Profenofos_CONF820_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395122
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 1.883639
Cl2 C13 1.720600
S3 P4 2.059448
S3 C8 1.835855
P4 O7 1.481511
P4 O5 1.631406
P4 O6 1.583585
O5 C11 1.368620
O6 C12 1.451201
C8 C9 1.516709
C8 H19 1.090178
C8 H20 1.088884
C9 H22 1.092005
C9 H21 1.093564
C9 C10 1.518909
C10 H25 1.091395
C10 H23 1.090045
C10 H24 1.089801
C11 C13 1.390065
C11 C14 1.385092
C12 H27 1.091827
C12 H26 1.088361
C12 C15 1.507595
C13 C16 1.386144
C14 C17 1.384735
C14 H28 1.081387
C15 H30 1.090134
C15 H29 1.089104
C15 H31 1.090322
C16 H32 1.081565
C16 C18 1.386071
C17 H33 1.081057
C17 C18 1.386363

Solvation input

CPCM Dielectric -0.02319423Eh

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 -4428.05433519 Eh
Nuclear Repulsion 2237.01380713 Eh
Electronic Energy -6665.06814233 Eh
One Electron Energy -10586.92562026 Eh
Two Electron Energy 3921.85747793 Eh
Potential Energy -8847.48375505 Eh
Kinetic Energy 4419.42941986 Eh
Virial Ratio 2.00195159
Dispersion correction -0.017312608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.84806 84.84995 -0.99810
y -8.68319 8.83110 0.14791
z -7.83342 7.57386 -0.25957
μ [Debye] 2.64819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05433519 Eh
Final Single Point Energy -4428.0716478
CPCM Dielectric -0.02319423 Eh
Nuclear Repulsion 2237.01380713 Eh
Dispersion correction -0.017312608 Eh

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