GENERAL INFO

Title: florasulam_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430390
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 1.438461
S1 O5 1.436324
S1 N9 1.667043
S1 C13 1.782668
F2 C17 1.324642
F3 C18 1.337974
F4 C19 1.323157
O7 C24 1.424672
O7 C16 1.306035
N8 N10 1.335576
N8 C14 1.373942
N8 C16 1.368113
N9 C15 1.406638
N9 H25 1.012468
N10 C13 1.310528
N11 C14 1.310920
N11 C13 1.340524
N12 C16 1.284121
N12 C20 1.358101
C14 C17 1.412061
C15 C19 1.390858
C15 C18 1.390555
C17 C20 1.354687
C18 C21 1.376917
C19 C22 1.382111
C20 H26 1.082370
C21 C23 1.386948
C21 H27 1.080911
C22 C23 1.385189
C22 H28 1.080839
C23 H29 1.081073
C24 H31 1.089492
C24 H30 1.089440
C24 H32 1.085398

Total SCF energy

Value Units
Total Energy -1659.32753722 Eh
Nuclear Repulsion 2381.72952339 Eh
Electronic Energy -4041.05706061 Eh
One Electron Energy -7014.62651557 Eh
Two Electron Energy 2973.56945496 Eh
Potential Energy -3313.20066776 Eh
Kinetic Energy 1653.87313054 Eh
Virial Ratio 2.00329796
Dispersion correction -0.016378018 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.84024 9.42576 -1.41448
y -3.95157 2.02667 -1.92489
z -8.10880 6.37515 -1.73366
μ [Debye] 7.50219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32753722 Eh
Final Single Point Energy -1659.34391524
Nuclear Repulsion 2381.72952339 Eh
Dispersion correction -0.016378018 Eh

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