GENERAL INFO

Title: Profenofos_CONF534_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395469
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 1.883547
Cl2 C13 1.721825
S3 C8 1.832921
S3 P4 2.067572
P4 O6 1.581236
P4 O7 1.477894
P4 O5 1.637350
O5 C11 1.364116
O6 C12 1.449746
C8 C9 1.516459
C8 H20 1.091638
C8 H19 1.089021
C9 H22 1.092263
C9 H21 1.091577
C9 C10 1.521744
C10 H25 1.090465
C10 H23 1.091504
C10 H24 1.091370
C11 C14 1.384780
C11 C13 1.390659
C12 H27 1.090930
C12 H26 1.088459
C12 C15 1.508132
C13 C16 1.385398
C14 C17 1.385046
C14 H28 1.082165
C15 H30 1.090575
C15 H31 1.089220
C15 H29 1.090150
C16 H32 1.081626
C16 C18 1.386368
C17 H33 1.081358
C17 C18 1.386164

Solvation input

CPCM Dielectric -0.01981352Eh

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 -4428.06633595 Eh
Nuclear Repulsion 2267.46343782 Eh
Electronic Energy -6695.52977377 Eh
One Electron Energy -10647.38679662 Eh
Two Electron Energy 3951.85702284 Eh
Potential Energy -8847.48784140 Eh
Kinetic Energy 4419.42150545 Eh
Virial Ratio 2.00195610
Dispersion correction -0.018258888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.14615 62.79847 -0.34768
y -5.48964 5.04526 -0.44438
z -3.69250 4.46691 0.77440
μ [Debye] 2.43543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06633595 Eh
Final Single Point Energy -4428.08459484
CPCM Dielectric -0.01981352 Eh
Nuclear Repulsion 2267.46343782 Eh
Dispersion correction -0.018258888 Eh

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