GENERAL INFO

Title: florasulam_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430379
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 1.443212
S1 O5 1.444177
S1 N9 1.653241
S1 C13 1.776601
F2 C17 1.328287
F3 C18 1.336555
F4 C19 1.329599
O7 C16 1.302555
O7 C24 1.432181
N8 N10 1.334090
N8 C16 1.368303
N8 C14 1.367783
N9 C15 1.409885
N9 H25 1.017155
N10 C13 1.308514
N11 C13 1.334543
N11 C14 1.316445
N12 C20 1.356347
N12 C16 1.284937
C14 C17 1.408374
C15 C18 1.391358
C15 C19 1.390120
C17 C20 1.354632
C18 C21 1.377420
C19 C22 1.379692
C20 H26 1.082878
C21 C23 1.387528
C21 H27 1.081613
C22 H28 1.081663
C22 C23 1.386337
C23 H29 1.081348
C24 H30 1.085692
C24 H31 1.089436
C24 H32 1.089207

Solvation input

CPCM Dielectric -0.04016140Eh

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 -1659.35387957 Eh
Nuclear Repulsion 2405.01130951 Eh
Electronic Energy -4064.36518909 Eh
One Electron Energy -7061.55514844 Eh
Two Electron Energy 2997.18995935 Eh
Potential Energy -3313.20240839 Eh
Kinetic Energy 1653.84852882 Eh
Virial Ratio 2.00332881
Dispersion correction -0.016945019 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.38711 4.13469 -2.25242
y -4.16060 5.26298 1.10238
z -18.79557 14.69816 -4.09742
μ [Debye] 12.21054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35387957 Eh
Final Single Point Energy -1659.37082459
CPCM Dielectric -0.0401614 Eh
Nuclear Repulsion 2405.01130951 Eh
Dispersion correction -0.016945019 Eh

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