GENERAL INFO

Title: florasulam_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430366
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 1.444797
S1 O6 1.443497
S1 N9 1.639727
S1 C13 1.780917
F2 C17 1.328107
F3 C18 1.333914
F4 C19 1.330591
O7 C24 1.430084
O7 C16 1.303039
N8 N10 1.332371
N8 C16 1.367457
N8 C14 1.367944
N9 C15 1.407450
N9 H25 1.016626
N10 C13 1.306430
N11 C13 1.334005
N11 C14 1.316391
N12 C20 1.356594
N12 C16 1.284988
C14 C17 1.407689
C15 C19 1.390668
C15 C18 1.389956
C17 C20 1.354925
C18 C21 1.378466
C19 C22 1.379117
C20 H26 1.082853
C21 H27 1.081631
C21 C23 1.387082
C22 H28 1.081643
C22 C23 1.386988
C23 H29 1.081327
C24 H31 1.085762
C24 H30 1.089369
C24 H32 1.089571

Solvation input

CPCM Dielectric -0.03930388Eh

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 -1659.35356749 Eh
Nuclear Repulsion 2344.48607806 Eh
Electronic Energy -4003.83964555 Eh
One Electron Energy -6940.72902617 Eh
Two Electron Energy 2936.88938062 Eh
Potential Energy -3313.22090413 Eh
Kinetic Energy 1653.86733664 Eh
Virial Ratio 2.00331721
Dispersion correction -0.015360566 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.66665 1.95567 -0.71099
y -5.45881 3.03200 -2.42681
z 14.82399 -11.15813 3.66586
μ [Debye] 11.31984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35356749 Eh
Final Single Point Energy -1659.36892806
CPCM Dielectric -0.03930388 Eh
Nuclear Repulsion 2344.48607806 Eh
Dispersion correction -0.015360566 Eh

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