GENERAL INFO

Title: florasulam_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430407
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 1.438165
S1 O5 1.437100
S1 N9 1.656262
S1 C13 1.780182
F2 C17 1.324993
F3 C18 1.333954
F4 C19 1.322883
O7 C16 1.305749
O7 C24 1.423807
N8 C16 1.367181
N8 N10 1.336599
N8 C14 1.374954
N9 C15 1.404197
N9 H25 1.012085
N10 C13 1.307990
N11 C13 1.341870
N11 C14 1.310758
N12 C20 1.357824
N12 C16 1.284433
C14 C17 1.412474
C15 C18 1.390302
C15 C19 1.392528
C17 C20 1.354766
C18 C21 1.379307
C19 C22 1.380813
C20 H26 1.082338
C21 C23 1.386196
C21 H27 1.080746
C22 C23 1.385204
C22 H28 1.080984
C23 H29 1.080983
C24 H32 1.089647
C24 H31 1.089644
C24 H30 1.085428

Total SCF energy

Value Units
Total Energy -1659.32857861 Eh
Nuclear Repulsion 2340.87894911 Eh
Electronic Energy -4000.20752772 Eh
One Electron Energy -6932.97176498 Eh
Two Electron Energy 2932.76423726 Eh
Potential Energy -3313.21449235 Eh
Kinetic Energy 1653.88591374 Eh
Virial Ratio 2.00329083
Dispersion correction -0.015287520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.98773 5.25110 -0.73663
y 7.71254 -8.15066 -0.43812
z 13.46623 -10.88236 2.58387
μ [Debye] 6.91956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32857861 Eh
Final Single Point Energy -1659.34386613
Nuclear Repulsion 2340.87894911 Eh
Dispersion correction -0.015287520 Eh

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