GENERAL INFO

Title: Profenofos_CONF814_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395404
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 1.884025
Cl2 C13 1.720722
S3 P4 2.060362
S3 C8 1.838117
P4 O7 1.479944
P4 O5 1.629762
P4 O6 1.586478
O5 C11 1.368059
O6 C12 1.449609
C8 H20 1.091143
C8 H19 1.090601
C8 C9 1.516880
C9 C10 1.522249
C9 H22 1.092187
C9 H21 1.090603
C10 H23 1.091529
C10 H25 1.090440
C10 H24 1.091297
C11 C13 1.390369
C11 C14 1.385684
C12 C15 1.507413
C12 H27 1.088474
C12 H26 1.090696
C13 C16 1.386052
C14 C17 1.385307
C14 H28 1.081279
C15 H31 1.089860
C15 H30 1.090720
C15 H29 1.090568
C16 H32 1.081684
C16 C18 1.385806
C17 H33 1.081406
C17 C18 1.386507

Solvation input

CPCM Dielectric -0.02014152Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06732528 Eh
Nuclear Repulsion 2229.41141868 Eh
Electronic Energy -6657.47874396 Eh
One Electron Energy -10571.54482422 Eh
Two Electron Energy 3914.06608026 Eh
Potential Energy -8847.47844750 Eh
Kinetic Energy 4419.41112222 Eh
Virial Ratio 2.00195868
Dispersion correction -0.016185644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.82240 75.63097 -1.19143
y -8.79847 8.86502 0.06655
z -11.53800 11.17225 -0.36575
μ [Debye] 3.17236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06732528 Eh
Final Single Point Energy -4428.08351092
CPCM Dielectric -0.02014152 Eh
Nuclear Repulsion 2229.41141868 Eh
Dispersion correction -0.016185644 Eh

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