GENERAL INFO

Title: Profenofos_CONF542_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395466
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 1.884294
Cl2 C13 1.722070
S3 C8 1.835816
S3 P4 2.058917
P4 O6 1.587282
P4 O7 1.477789
P4 O5 1.629655
O5 C11 1.363797
O6 C12 1.445531
C8 H19 1.091442
C8 C9 1.517045
C8 H20 1.090605
C9 H21 1.092073
C9 H22 1.090315
C9 C10 1.521757
C10 H23 1.090580
C10 H25 1.091405
C10 H24 1.091669
C11 C14 1.386101
C11 C13 1.390022
C12 C15 1.508010
C12 H26 1.088632
C12 H27 1.091218
C13 C16 1.385392
C14 H28 1.082517
C14 C17 1.384994
C15 H29 1.090355
C15 H31 1.090513
C15 H30 1.090724
C16 H32 1.081552
C16 C18 1.385713
C17 H33 1.081451
C17 C18 1.386447

Solvation input

CPCM Dielectric -0.02065911Eh

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 -4428.06644387 Eh
Nuclear Repulsion 2215.93494582 Eh
Electronic Energy -6644.00138969 Eh
One Electron Energy -10544.30013412 Eh
Two Electron Energy 3900.29874443 Eh
Potential Energy -8847.48550477 Eh
Kinetic Energy 4419.41906090 Eh
Virial Ratio 2.00195668
Dispersion correction -0.016745694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.03816 77.92965 -1.10851
y -14.17235 14.65351 0.48116
z -4.11475 4.11333 -0.00143
μ [Debye] 3.07159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06644387 Eh
Final Single Point Energy -4428.08318957
CPCM Dielectric -0.02065911 Eh
Nuclear Repulsion 2215.93494582 Eh
Dispersion correction -0.016745694 Eh

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