GENERAL INFO

Title: florasulam_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430364
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 1.444408
S1 N9 1.639787
S1 O5 1.443853
S1 C13 1.780505
F2 C17 1.328089
F3 C18 1.330025
F4 C19 1.334398
O7 C24 1.431529
O7 C16 1.302899
N8 N10 1.333137
N8 C14 1.367279
N8 C16 1.368297
N9 C15 1.406298
N9 H25 1.015821
N10 C13 1.307349
N11 C14 1.316913
N11 C13 1.333444
N12 C20 1.356372
N12 C16 1.285155
C14 C17 1.407672
C15 C18 1.390009
C15 C19 1.389603
C17 C20 1.354806
C18 C21 1.378962
C19 C22 1.378840
C20 H26 1.082827
C21 C23 1.387125
C21 H27 1.081678
C22 C23 1.387533
C22 H28 1.081635
C23 H29 1.081480
C24 H32 1.089262
C24 H31 1.085669
C24 H30 1.089465

Solvation input

CPCM Dielectric -0.03942652Eh

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 -1659.35361058 Eh
Nuclear Repulsion 2348.81861635 Eh
Electronic Energy -4008.17222693 Eh
One Electron Energy -6949.45344842 Eh
Two Electron Energy 2941.28122148 Eh
Potential Energy -3313.21391331 Eh
Kinetic Energy 1653.86030273 Eh
Virial Ratio 2.00332151
Dispersion correction -0.015481191 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.20614 5.41731 -1.78882
y -1.13051 -0.33797 -1.46848
z -13.42765 9.74508 -3.68256
μ [Debye] 11.05539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35361058 Eh
Final Single Point Energy -1659.36909177
CPCM Dielectric -0.03942652 Eh
Nuclear Repulsion 2348.81861635 Eh
Dispersion correction -0.015481191 Eh

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