GENERAL INFO

Title: florasulam_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430387
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 O5 1.437950
S1 O6 1.436601
S1 N9 1.664634
S1 C13 1.782069
F2 C17 1.324414
F3 C18 1.336894
F4 C19 1.322796
O7 C16 1.306136
O7 C24 1.424277
N8 C16 1.367870
N8 N10 1.335664
N8 C14 1.374204
N9 C15 1.406143
N9 H25 1.011879
N10 C13 1.310546
N11 C14 1.311200
N11 C13 1.340786
N12 C16 1.284052
N12 C20 1.357807
C14 C17 1.412161
C15 C19 1.391136
C15 C18 1.390541
C17 C20 1.354621
C18 C21 1.377593
C19 C22 1.381262
C20 H26 1.082346
C21 C23 1.386549
C21 H27 1.080760
C22 C23 1.385065
C22 H28 1.080827
C23 H29 1.081041
C24 H31 1.089481
C24 H32 1.085254
C24 H30 1.089499

Total SCF energy

Value Units
Total Energy -1659.32755546 Eh
Nuclear Repulsion 2374.89283281 Eh
Electronic Energy -4034.22038827 Eh
One Electron Energy -7001.01888573 Eh
Two Electron Energy 2966.79849745 Eh
Potential Energy -3313.20599432 Eh
Kinetic Energy 1653.87843886 Eh
Virial Ratio 2.00329475
Dispersion correction -0.016228548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.86205 8.54080 -1.32124
y -3.83170 1.83904 -1.99266
z 8.11872 -6.53345 1.58528
μ [Debye] 7.29167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32755546 Eh
Final Single Point Energy -1659.34378401
Nuclear Repulsion 2374.89283281 Eh
Dispersion correction -0.016228548 Eh

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