GENERAL INFO

Title: florasulam_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430361
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 1.445091
S1 O5 1.443482
S1 N9 1.644685
S1 C13 1.780530
F2 C17 1.328417
F3 C18 1.334676
F4 C19 1.329920
O7 C16 1.303034
O7 C24 1.431910
N8 C16 1.367974
N8 N10 1.333301
N8 C14 1.366818
N9 C15 1.408046
N9 H25 1.016623
N10 C13 1.307177
N11 C14 1.316620
N11 C13 1.333520
N12 C16 1.284883
N12 C20 1.356842
C14 C17 1.407466
C15 C19 1.390352
C15 C18 1.390340
C17 C20 1.354928
C18 C21 1.378759
C19 C22 1.379317
C20 H26 1.082737
C21 H27 1.081705
C21 C23 1.387147
C22 H28 1.081656
C22 C23 1.386916
C23 H29 1.081458
C24 H30 1.085811
C24 H31 1.089239
C24 H32 1.089256

Solvation input

CPCM Dielectric -0.03959887Eh

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 -1659.35373233 Eh
Nuclear Repulsion 2351.46145615 Eh
Electronic Energy -4010.81518849 Eh
One Electron Energy -6954.67989447 Eh
Two Electron Energy 2943.86470598 Eh
Potential Energy -3313.20656435 Eh
Kinetic Energy 1653.85283202 Eh
Virial Ratio 2.00332611
Dispersion correction -0.015520340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.51453 5.74068 -1.77385
y -3.41246 1.30538 -2.10707
z -13.00942 9.58749 -3.42193
μ [Debye] 11.16538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35373233 Eh
Final Single Point Energy -1659.36925267
CPCM Dielectric -0.03959887 Eh
Nuclear Repulsion 2351.46145615 Eh
Dispersion correction -0.015520340 Eh

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