GENERAL INFO

Title: florasulam_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430373
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 O6 1.444630
S1 O5 1.444083
S1 N9 1.639916
S1 C13 1.775797
F2 C17 1.328463
F3 C18 1.330354
F4 C19 1.334016
O7 C16 1.302881
O7 C24 1.432308
N8 C14 1.368230
N8 N10 1.336486
N8 C16 1.368175
N9 C15 1.406718
N9 H25 1.016341
N10 C13 1.305943
N11 C14 1.314071
N11 C13 1.335959
N12 C20 1.356659
N12 C16 1.285277
C14 C17 1.408343
C15 C18 1.390399
C15 C19 1.389984
C17 C20 1.354156
C18 C21 1.379426
C19 C22 1.378592
C20 H26 1.082849
C21 H27 1.081624
C21 C23 1.387054
C22 C23 1.387197
C22 H28 1.081705
C23 H29 1.081439
C24 H31 1.089314
C24 H30 1.085631
C24 H32 1.089358

Solvation input

CPCM Dielectric -0.03894903Eh

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 -1659.35535387 Eh
Nuclear Repulsion 2344.30094255 Eh
Electronic Energy -4003.65629641 Eh
One Electron Energy -6940.45043776 Eh
Two Electron Energy 2936.79414135 Eh
Potential Energy -3313.20470330 Eh
Kinetic Energy 1653.84934943 Eh
Virial Ratio 2.00332921
Dispersion correction -0.015370194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.33557 4.91817 -1.41740
y -10.32967 6.66537 -3.66430
z 12.19724 -11.71785 0.47939
μ [Debye] 10.06049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35535387 Eh
Final Single Point Energy -1659.37072406
CPCM Dielectric -0.03894903 Eh
Nuclear Repulsion 2344.30094255 Eh
Dispersion correction -0.015370194 Eh

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