GENERAL INFO

Title: florasulam_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430363
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 1.445058
S1 O5 1.443566
S1 N9 1.642182
S1 C13 1.780935
F2 C17 1.328364
F3 C18 1.334502
F4 C19 1.330019
O7 C16 1.303097
O7 C24 1.432003
N8 C16 1.368179
N8 N10 1.333713
N8 C14 1.366817
N9 C15 1.407677
N9 H25 1.016391
N10 C13 1.307319
N11 C14 1.316337
N11 C13 1.333629
N12 C16 1.284931
N12 C20 1.356728
C14 C17 1.407439
C15 C19 1.390548
C15 C18 1.390531
C17 C20 1.354721
C18 C21 1.378803
C19 C22 1.379332
C20 H26 1.082725
C21 H27 1.081705
C21 C23 1.387127
C22 H28 1.081649
C22 C23 1.386924
C23 H29 1.081459
C24 H32 1.085813
C24 H30 1.089352
C24 H31 1.089255

Solvation input

CPCM Dielectric -0.03966218Eh

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 -1659.35369151 Eh
Nuclear Repulsion 2353.64011127 Eh
Electronic Energy -4012.99380279 Eh
One Electron Energy -6959.06858424 Eh
Two Electron Energy 2946.07478146 Eh
Potential Energy -3313.20525228 Eh
Kinetic Energy 1653.85156077 Eh
Virial Ratio 2.00332686
Dispersion correction -0.015572558 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.62478 5.85084 -1.77394
y -3.43305 1.32688 -2.10617
z -12.90144 9.48744 -3.41399
μ [Debye] 11.14866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35369151 Eh
Final Single Point Energy -1659.36926407
CPCM Dielectric -0.03966218 Eh
Nuclear Repulsion 2353.64011127 Eh
Dispersion correction -0.015572558 Eh

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