GENERAL INFO

Title: Profenofos_CONF827_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395396
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 1.883641
Cl2 C13 1.721861
S3 P4 2.058190
S3 C8 1.837752
P4 O7 1.478494
P4 O5 1.630720
P4 O6 1.585006
O5 C11 1.363509
O6 C12 1.451601
C8 H19 1.091088
C8 C9 1.516775
C8 H20 1.091313
C9 H22 1.092130
C9 H21 1.090611
C9 C10 1.521421
C10 H24 1.091455
C10 H23 1.090460
C10 H25 1.091405
C11 C13 1.390249
C11 C14 1.384856
C12 H26 1.089055
C12 C15 1.506106
C12 H27 1.091929
C13 C16 1.385548
C14 H28 1.082802
C14 C17 1.384912
C15 H31 1.090535
C15 H30 1.090119
C15 H29 1.090860
C16 C18 1.386056
C16 H32 1.081662
C17 C18 1.386101
C17 H33 1.081386

Solvation input

CPCM Dielectric -0.02062676Eh

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 -4428.06681845 Eh
Nuclear Repulsion 2197.67499004 Eh
Electronic Energy -6625.74180849 Eh
One Electron Energy -10507.76983347 Eh
Two Electron Energy 3882.02802498 Eh
Potential Energy -8847.48176699 Eh
Kinetic Energy 4419.41494854 Eh
Virial Ratio 2.00195770
Dispersion correction -0.016361260 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.54254 83.11468 -1.42786
y -23.27627 22.79943 -0.47684
z -4.36588 4.52516 0.15928
μ [Debye] 3.84773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06681845 Eh
Final Single Point Energy -4428.08317971
CPCM Dielectric -0.02062676 Eh
Nuclear Repulsion 2197.67499004 Eh
Dispersion correction -0.016361260 Eh

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