GENERAL INFO

Title: Profenofos_CONF757_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395156
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 1.883175
Cl2 C13 1.721480
S3 P4 2.051108
S3 C8 1.839566
P4 O5 1.633789
P4 O7 1.479559
P4 O6 1.581330
O5 C11 1.367787
O6 C12 1.452255
C8 C9 1.516202
C8 H19 1.089024
C8 H20 1.090905
C9 H21 1.093502
C9 H22 1.090544
C9 C10 1.518657
C10 H25 1.090926
C10 H24 1.089975
C10 H23 1.091530
C11 C13 1.389839
C11 C14 1.384581
C12 H27 1.090254
C12 H26 1.087771
C12 C15 1.507383
C13 C16 1.385241
C14 H28 1.082214
C14 C17 1.385679
C15 H30 1.090264
C15 H31 1.089122
C15 H29 1.089572
C16 H32 1.081466
C16 C18 1.386236
C17 H33 1.081053
C17 C18 1.386341

Solvation input

CPCM Dielectric -0.02990864Eh

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 -4428.05560659 Eh
Nuclear Repulsion 2235.07876716 Eh
Electronic Energy -6663.13437375 Eh
One Electron Energy -10582.54013709 Eh
Two Electron Energy 3919.40576334 Eh
Potential Energy -8847.47748681 Eh
Kinetic Energy 4419.42188022 Eh
Virial Ratio 2.00195359
Dispersion correction -0.017706810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.65315 81.63543 -1.01771
y -18.93780 17.68607 -1.25173
z 5.95837 -3.48360 2.47477
μ [Debye] 7.50888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05560659 Eh
Final Single Point Energy -4428.0733134
CPCM Dielectric -0.02990864 Eh
Nuclear Repulsion 2235.07876716 Eh
Dispersion correction -0.017706810 Eh

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