GENERAL INFO

Title: florasulam_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430389
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 1.438099
S1 O5 1.436043
S1 N9 1.667482
S1 C13 1.783002
F2 C17 1.324462
F3 C18 1.338025
F4 C19 1.323170
O7 C24 1.424642
O7 C16 1.305959
N8 N10 1.335436
N8 C14 1.373802
N8 C16 1.368152
N9 C15 1.406656
N9 H25 1.012719
N10 C13 1.310837
N11 C14 1.311231
N11 C13 1.340458
N12 C16 1.284244
N12 C20 1.358010
C14 C17 1.412052
C15 C19 1.390913
C15 C18 1.390489
C17 C20 1.354756
C18 C21 1.377131
C19 C22 1.381948
C20 H26 1.082390
C21 C23 1.386932
C21 H27 1.080978
C22 C23 1.385331
C22 H28 1.080854
C23 H29 1.081084
C24 H32 1.089610
C24 H31 1.089609
C24 H30 1.085382

Total SCF energy

Value Units
Total Energy -1659.32763144 Eh
Nuclear Repulsion 2379.97158891 Eh
Electronic Energy -4039.29922035 Eh
One Electron Energy -7011.11110371 Eh
Two Electron Energy 2971.81188336 Eh
Potential Energy -3313.19922637 Eh
Kinetic Energy 1653.87159493 Eh
Virial Ratio 2.00329895
Dispersion correction -0.016331435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.76884 9.35837 -1.41047
y -3.94709 2.02455 -1.92254
z -8.15909 6.42234 -1.73675
μ [Debye] 7.49803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32763144 Eh
Final Single Point Energy -1659.34396287
Nuclear Repulsion 2379.97158891 Eh
Dispersion correction -0.016331435 Eh

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