GENERAL INFO

Title: Profenofos_CONF192_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395329
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 1.882968
Cl2 C13 1.720317
S3 P4 2.068306
S3 C8 1.835482
P4 O7 1.479692
P4 O5 1.625920
P4 O6 1.582322
O5 C11 1.369653
O6 C12 1.447846
C8 H19 1.090868
C8 C9 1.516591
C8 H20 1.087805
C9 H21 1.092605
C9 H22 1.093714
C9 C10 1.518188
C10 H25 1.089898
C10 H23 1.091386
C10 H24 1.090994
C11 C13 1.389947
C11 C14 1.384286
C12 C15 1.505246
C12 H26 1.092403
C12 H27 1.089847
C13 C16 1.385383
C14 H28 1.081366
C14 C17 1.385388
C15 H29 1.090041
C15 H30 1.089986
C15 H31 1.089567
C16 H32 1.081557
C16 C18 1.386462
C17 H33 1.081057
C17 C18 1.386432

Solvation input

CPCM Dielectric -0.02558981Eh

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 -4428.05700286 Eh
Nuclear Repulsion 2246.51965444 Eh
Electronic Energy -6674.57665730 Eh
One Electron Energy -10605.16955849 Eh
Two Electron Energy 3930.59290119 Eh
Potential Energy -8847.47753452 Eh
Kinetic Energy 4419.42053166 Eh
Virial Ratio 2.00195421
Dispersion correction -0.017790901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.13235 86.24943 -0.88292
y -10.82897 10.55487 -0.27410
z -1.39816 2.76994 1.37178
μ [Debye] 4.20471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05700286 Eh
Final Single Point Energy -4428.07479376
CPCM Dielectric -0.02558981 Eh
Nuclear Repulsion 2246.51965444 Eh
Dispersion correction -0.017790901 Eh

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