GENERAL INFO

Title: Profenofos_CONF778_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395429
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 1.884561
Cl2 C13 1.722191
S3 C8 1.839733
S3 P4 2.060288
P4 O5 1.635085
P4 O7 1.475117
P4 O6 1.582702
O5 C11 1.361263
O6 C12 1.444604
C8 H19 1.091293
C8 C9 1.516912
C8 H20 1.089581
C9 H21 1.090620
C9 C10 1.518678
C9 H22 1.094055
C10 H25 1.091987
C10 H23 1.091345
C10 H24 1.090535
C11 C14 1.386170
C11 C13 1.390608
C12 H27 1.091714
C12 H26 1.091933
C12 C15 1.505830
C13 C16 1.385256
C14 C17 1.385010
C14 H28 1.082482
C15 H30 1.090058
C15 H31 1.090254
C15 H29 1.090215
C16 H32 1.081574
C16 C18 1.385766
C17 H33 1.081346
C17 C18 1.386206

Solvation input

CPCM Dielectric -0.02256654Eh

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 -4428.06617559 Eh
Nuclear Repulsion 2209.96319201 Eh
Electronic Energy -6638.02936760 Eh
One Electron Energy -10532.04900896 Eh
Two Electron Energy 3894.01964136 Eh
Potential Energy -8847.47185545 Eh
Kinetic Energy 4419.40567986 Eh
Virial Ratio 2.00195965
Dispersion correction -0.016392943 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.18917 77.23416 -0.95501
y -15.17253 15.63090 0.45837
z -0.58489 1.90133 1.31644
μ [Debye] 4.29494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06617559 Eh
Final Single Point Energy -4428.08256853
CPCM Dielectric -0.02256654 Eh
Nuclear Repulsion 2209.96319201 Eh
Dispersion correction -0.016392943 Eh

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