GENERAL INFO

Title: Profenofos_CONF585_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395211
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 1.883370
Cl2 C13 1.721041
S3 P4 2.065381
S3 C8 1.831547
P4 O7 1.480969
P4 O6 1.584153
P4 O5 1.628287
O5 C11 1.366618
O6 C12 1.446155
C8 C9 1.516232
C8 H20 1.091586
C8 H19 1.089060
C9 H21 1.092371
C9 C10 1.521309
C9 H22 1.091204
C10 H25 1.090042
C10 H23 1.091114
C10 H24 1.090987
C11 C13 1.389917
C11 C14 1.385108
C12 H26 1.092012
C12 C15 1.508584
C12 H27 1.087897
C13 C16 1.386124
C14 C17 1.384321
C14 H28 1.081413
C15 H29 1.089043
C15 H30 1.090125
C15 H31 1.089804
C16 H32 1.081642
C16 C18 1.386306
C17 H33 1.081001
C17 C18 1.386279

Solvation input

CPCM Dielectric -0.02375116Eh

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 -4428.05439503 Eh
Nuclear Repulsion 2258.82458628 Eh
Electronic Energy -6686.87898131 Eh
One Electron Energy -10630.29292668 Eh
Two Electron Energy 3943.41394536 Eh
Potential Energy -8847.48029725 Eh
Kinetic Energy 4419.42590221 Eh
Virial Ratio 2.00195240
Dispersion correction -0.017832345 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.64909 68.40510 -1.24399
y -2.38081 2.14984 -0.23097
z -6.56437 6.48514 -0.07923
μ [Debye] 3.22231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05439503 Eh
Final Single Point Energy -4428.07222738
CPCM Dielectric -0.02375116 Eh
Nuclear Repulsion 2258.82458628 Eh
Dispersion correction -0.017832345 Eh

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