GENERAL INFO

Title: Profenofos_CONF789_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395137
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 1.883180
Cl2 C13 1.720875
S3 P4 2.062688
S3 C8 1.841038
P4 O5 1.626669
P4 O7 1.479683
P4 O6 1.580937
O5 C11 1.370214
O6 C12 1.448501
C8 C9 1.519611
C8 H20 1.090196
C8 H19 1.087879
C9 H22 1.092610
C9 H21 1.092674
C9 C10 1.519828
C10 H25 1.091200
C10 H24 1.090638
C10 H23 1.089989
C11 C13 1.389577
C11 C14 1.384153
C12 C15 1.506043
C12 H26 1.091545
C12 H27 1.088684
C13 C16 1.385533
C14 C17 1.385193
C14 H28 1.081450
C15 H29 1.090128
C15 H30 1.090231
C15 H31 1.089876
C16 H32 1.081691
C16 C18 1.386498
C17 C18 1.386405
C17 H33 1.081015

Solvation input

CPCM Dielectric -0.02688336Eh

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 -4428.05520094 Eh
Nuclear Repulsion 2242.68769967 Eh
Electronic Energy -6670.74290061 Eh
One Electron Energy -10597.48594482 Eh
Two Electron Energy 3926.74304421 Eh
Potential Energy -8847.47547158 Eh
Kinetic Energy 4419.42027064 Eh
Virial Ratio 2.00195386
Dispersion correction -0.017164080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.20763 83.09198 -1.11565
y -10.80423 10.32731 -0.47692
z 1.04053 0.38530 1.42583
μ [Debye] 4.75875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05520094 Eh
Final Single Point Energy -4428.07236502
CPCM Dielectric -0.02688336 Eh
Nuclear Repulsion 2242.68769967 Eh
Dispersion correction -0.017164080 Eh

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