GENERAL INFO

Title: Profenofos_CONF368_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395285
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 1.883734
Cl2 C13 1.720779
S3 C8 1.838765
S3 P4 2.069334
P4 O7 1.478263
P4 O6 1.581258
P4 O5 1.628823
O5 C11 1.364715
O6 C12 1.448278
C8 H19 1.088198
C8 H20 1.090953
C8 C9 1.516634
C9 H22 1.090590
C9 H21 1.093810
C9 C10 1.518023
C10 H23 1.091055
C10 H24 1.091287
C10 H25 1.090131
C11 C14 1.385084
C11 C13 1.390388
C12 C15 1.505421
C12 H26 1.091817
C12 H27 1.088867
C13 C16 1.385201
C14 C17 1.385850
C14 H28 1.081942
C15 H30 1.089863
C15 H31 1.090065
C15 H29 1.089785
C16 H32 1.081352
C16 C18 1.386107
C17 H33 1.081057
C17 C18 1.386177

Solvation input

CPCM Dielectric -0.02580816Eh

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 -4428.05397983 Eh
Nuclear Repulsion 2271.15080574 Eh
Electronic Energy -6699.20478557 Eh
One Electron Energy -10654.12503162 Eh
Two Electron Energy 3954.92024605 Eh
Potential Energy -8847.47162278 Eh
Kinetic Energy 4419.41764296 Eh
Virial Ratio 2.00195418
Dispersion correction -0.018597383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.01815 67.58075 -0.43741
y -6.43192 5.94330 -0.48863
z -2.96957 4.59354 1.62397
μ [Debye] 4.45167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05397983 Eh
Final Single Point Energy -4428.07257721
CPCM Dielectric -0.02580816 Eh
Nuclear Repulsion 2271.15080574 Eh
Dispersion correction -0.018597383 Eh

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