GENERAL INFO

Title: Profenofos_CONF871_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395379
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 1.883351
Cl2 C13 1.723210
S3 P4 2.053875
S3 C8 1.839562
P4 O7 1.476463
P4 O5 1.632347
P4 O6 1.581008
O5 C11 1.359282
O6 C12 1.449636
C8 C9 1.516963
C8 H20 1.091253
C8 H19 1.089509
C9 H22 1.090741
C9 H21 1.093973
C9 C10 1.518605
C10 H24 1.091353
C10 H23 1.090434
C10 H25 1.091725
C11 C14 1.386384
C11 C13 1.391691
C12 H27 1.090216
C12 H26 1.088226
C12 C15 1.508144
C13 C16 1.385093
C14 C17 1.385005
C14 H28 1.081870
C15 H30 1.090850
C15 H29 1.089896
C15 H31 1.090165
C16 H32 1.081801
C16 C18 1.385822
C17 H33 1.081385
C17 C18 1.385359

Solvation input

CPCM Dielectric -0.02207051Eh

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 -4428.06596902 Eh
Nuclear Repulsion 2221.15330681 Eh
Electronic Energy -6649.21927582 Eh
One Electron Energy -10554.16614492 Eh
Two Electron Energy 3904.94686910 Eh
Potential Energy -8847.47592782 Eh
Kinetic Energy 4419.40995880 Eh
Virial Ratio 2.00195863
Dispersion correction -0.017450144 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.88753 80.86518 -1.02235
y -19.59532 18.98080 -0.61452
z 4.13511 -2.12324 2.01187
μ [Debye] 5.94501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06596902 Eh
Final Single Point Energy -4428.08341916
CPCM Dielectric -0.02207051 Eh
Nuclear Repulsion 2221.15330681 Eh
Dispersion correction -0.017450144 Eh

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