GENERAL INFO

Title: Profenofos_CONF756_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395443
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 1.884205
Cl2 C13 1.721457
S3 P4 2.066087
S3 C8 1.840700
P4 O5 1.625975
P4 O7 1.475455
P4 O6 1.580574
O5 C11 1.364906
O6 C12 1.442615
C8 C9 1.518872
C8 H19 1.089377
C8 H20 1.089430
C9 H21 1.092587
C9 C10 1.520347
C9 H22 1.092979
C10 H24 1.090429
C10 H23 1.091907
C10 H25 1.091551
C11 C13 1.389977
C11 C14 1.384592
C12 H27 1.092572
C12 C15 1.507881
C12 H26 1.089337
C13 C16 1.385603
C14 C17 1.385032
C14 H28 1.081855
C15 H31 1.089205
C15 H30 1.090767
C15 H29 1.090266
C16 H32 1.081972
C16 C18 1.386646
C17 C18 1.386405
C17 H33 1.081364

Solvation input

CPCM Dielectric -0.02144825Eh

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 -4428.06711235 Eh
Nuclear Repulsion 2239.58659681 Eh
Electronic Energy -6667.65370915 Eh
One Electron Energy -10591.31981031 Eh
Two Electron Energy 3923.66610116 Eh
Potential Energy -8847.48602585 Eh
Kinetic Energy 4419.41891350 Eh
Virial Ratio 2.00195686
Dispersion correction -0.016416611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -74.70920 73.64250 -1.06671
y -8.17790 7.84617 -0.33173
z -3.32457 4.50664 1.18207
μ [Debye] 4.13399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06711235 Eh
Final Single Point Energy -4428.08352896
CPCM Dielectric -0.02144825 Eh
Nuclear Repulsion 2239.58659681 Eh
Dispersion correction -0.016416611 Eh

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