GENERAL INFO

Title: Profenofos_CONF839_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395116
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 1.882622
Cl2 C13 1.721041
S3 P4 2.055582
S3 C8 1.836277
P4 O7 1.481883
P4 O6 1.585589
P4 O5 1.635878
O5 C11 1.371419
O6 C12 1.449292
C8 H19 1.091392
C8 C9 1.516382
C8 H20 1.088332
C9 H21 1.090310
C9 C10 1.517954
C9 H22 1.093580
C10 H25 1.089698
C10 H23 1.091142
C10 H24 1.089947
C11 C13 1.389420
C11 C14 1.385501
C12 H27 1.088198
C12 H26 1.089804
C12 C15 1.506441
C13 C16 1.386513
C14 C17 1.384068
C14 H28 1.081109
C15 H30 1.089426
C15 H31 1.090478
C15 H29 1.090447
C16 H32 1.081503
C16 C18 1.385597
C17 H33 1.080906
C17 C18 1.386240

Solvation input

CPCM Dielectric -0.02559715Eh

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 -4428.05354020 Eh
Nuclear Repulsion 2286.11271980 Eh
Electronic Energy -6714.16626000 Eh
One Electron Energy -10684.45654598 Eh
Two Electron Energy 3970.29028597 Eh
Potential Energy -8847.47405603 Eh
Kinetic Energy 4419.42051582 Eh
Virial Ratio 2.00195343
Dispersion correction -0.019712075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -65.22643 64.18190 -1.04454
y -21.11429 21.26226 0.14797
z -1.65059 3.17635 1.52576
μ [Debye] 4.71494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0535402 Eh
Final Single Point Energy -4428.07325228
CPCM Dielectric -0.02559715 Eh
Nuclear Repulsion 2286.1127198 Eh
Dispersion correction -0.019712075 Eh

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