GENERAL INFO

Title: florasulam_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430377
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 1.445344
S1 N9 1.636594
S1 O5 1.444975
S1 C13 1.776099
F2 C17 1.329040
F3 C18 1.330643
F4 C19 1.333387
O7 C24 1.431350
O7 C16 1.302289
N8 N10 1.335786
N8 C16 1.367241
N8 C14 1.367513
N9 C15 1.406413
N9 H25 1.015872
N10 C13 1.305146
N11 C13 1.335997
N11 C14 1.314852
N12 C20 1.356870
N12 C16 1.285264
C14 C17 1.408668
C15 C18 1.390168
C15 C19 1.389897
C17 C20 1.354619
C18 C21 1.379153
C19 C22 1.378950
C20 H26 1.082934
C21 H27 1.081599
C21 C23 1.387291
C22 H28 1.081694
C22 C23 1.387142
C23 H29 1.081428
C24 H31 1.085839
C24 H30 1.089254
C24 H32 1.089271

Solvation input

CPCM Dielectric -0.03832609Eh

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 -1659.35420430 Eh
Nuclear Repulsion 2335.00190300 Eh
Electronic Energy -3994.35610730 Eh
One Electron Energy -6921.95903412 Eh
Two Electron Energy 2927.60292682 Eh
Potential Energy -3313.20876329 Eh
Kinetic Energy 1653.85455899 Eh
Virial Ratio 2.00332535
Dispersion correction -0.015234140 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.95670 5.58280 -1.37391
y -5.78378 2.56950 -3.21429
z 12.79353 -11.94454 0.84899
μ [Debye] 9.14342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.3542043 Eh
Final Single Point Energy -1659.36943844
CPCM Dielectric -0.03832609 Eh
Nuclear Repulsion 2335.001903 Eh
Dispersion correction -0.015234140 Eh

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