GENERAL INFO

Title: florasulam_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430360
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 1.445359
S1 O6 1.444507
S1 N9 1.633821
S1 C13 1.779401
F2 C17 1.327959
F3 C18 1.330282
F4 C19 1.332301
O7 C16 1.302956
O7 C24 1.431950
N8 C14 1.366605
N8 C16 1.367741
N8 N10 1.334343
N9 C15 1.405567
N9 H25 1.014451
N10 C13 1.306059
N11 C13 1.334296
N11 C14 1.316192
N12 C16 1.284987
N12 C20 1.356395
C14 C17 1.407685
C15 C19 1.389878
C15 C18 1.390967
C17 C20 1.354534
C18 C21 1.378898
C19 C22 1.379413
C20 H26 1.082799
C21 C23 1.386949
C21 H27 1.081568
C22 C23 1.386924
C22 H28 1.081557
C23 H29 1.081364
C24 H32 1.085733
C24 H30 1.089162
C24 H31 1.089168

Solvation input

CPCM Dielectric -0.03945364Eh

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 -1659.35336651 Eh
Nuclear Repulsion 2335.86264849 Eh
Electronic Energy -3995.21601499 Eh
One Electron Energy -6923.61749682 Eh
Two Electron Energy 2928.40148183 Eh
Potential Energy -3313.22058880 Eh
Kinetic Energy 1653.86722229 Eh
Virial Ratio 2.00331716
Dispersion correction -0.015148325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.26827 3.71674 -1.55152
y -12.94980 9.91771 -3.03209
z -8.13068 5.36105 -2.76963
μ [Debye] 11.15836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35336651 Eh
Final Single Point Energy -1659.36851483
CPCM Dielectric -0.03945364 Eh
Nuclear Repulsion 2335.86264849 Eh
Dispersion correction -0.015148325 Eh

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