GENERAL INFO

Title: florasulam_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430359
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H8F3N5O3S
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
S1 O5 1.445633
S1 O6 1.444603
S1 N9 1.637634
S1 C13 1.778734
F2 C17 1.328177
F3 C18 1.330830
F4 C19 1.332633
O7 C16 1.302996
O7 C24 1.432028
N8 C14 1.366717
N8 C16 1.367741
N8 N10 1.334344
N9 C15 1.406151
N9 H25 1.015873
N10 C13 1.306031
N11 C13 1.334017
N11 C14 1.316173
N12 C16 1.285132
N12 C20 1.356478
C14 C17 1.407625
C15 C19 1.389956
C15 C18 1.390909
C17 C20 1.354634
C18 C21 1.379052
C19 C22 1.379385
C20 H26 1.082770
C21 C23 1.387209
C21 H27 1.081601
C22 C23 1.386906
C22 H28 1.081700
C23 H29 1.081420
C24 H31 1.085744
C24 H32 1.089258
C24 H30 1.089290

Solvation input

CPCM Dielectric -0.03929087Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1659.35321576 Eh
Nuclear Repulsion 2333.78236382 Eh
Electronic Energy -3993.13557958 Eh
One Electron Energy -6919.40007371 Eh
Two Electron Energy 2926.26449413 Eh
Potential Energy -3313.20877092 Eh
Kinetic Energy 1653.85555516 Eh
Virial Ratio 2.00332415
Dispersion correction -0.015123175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.19693 3.59026 -1.60668
y -12.54528 9.66836 -2.87692
z -8.95793 5.99919 -2.95874
μ [Debye] 11.25653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35321576 Eh
Final Single Point Energy -1659.36833893
CPCM Dielectric -0.03929087 Eh
Nuclear Repulsion 2333.78236382 Eh
Dispersion correction -0.015123175 Eh

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