GENERAL INFO

Title: florasulam_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430374
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 1.444746
S1 O5 1.444392
S1 N9 1.640424
S1 C13 1.774943
F2 C17 1.328538
F3 C18 1.333764
F4 C19 1.330177
O7 C16 1.302392
O7 C24 1.432374
N8 C14 1.367534
N8 C16 1.368135
N8 N10 1.336347
N9 C15 1.406537
N9 H25 1.015806
N10 C13 1.305822
N11 C13 1.335681
N11 C14 1.314503
N12 C20 1.356617
N12 C16 1.285031
C14 C17 1.408110
C15 C18 1.389965
C15 C19 1.390737
C17 C20 1.354236
C18 C21 1.378617
C19 C22 1.379162
C20 H26 1.082819
C21 C23 1.387000
C21 H27 1.081616
C22 C23 1.386825
C22 H28 1.081723
C23 H29 1.081382
C24 H30 1.089186
C24 H32 1.089333
C24 H31 1.085776

Solvation input

CPCM Dielectric -0.03875946Eh

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 -1659.35516859 Eh
Nuclear Repulsion 2342.93925272 Eh
Electronic Energy -4002.29442131 Eh
One Electron Energy -6937.75139074 Eh
Two Electron Energy 2935.45696943 Eh
Potential Energy -3313.21041821 Eh
Kinetic Energy 1653.85524962 Eh
Virial Ratio 2.00332551
Dispersion correction -0.015326098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.45241 4.57407 -0.87834
y 7.19182 -8.20401 -1.01219
z 14.37199 -10.73084 3.64115
μ [Debye] 9.86203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35516859 Eh
Final Single Point Energy -1659.37049469
CPCM Dielectric -0.03875946 Eh
Nuclear Repulsion 2342.93925272 Eh
Dispersion correction -0.015326098 Eh

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