GENERAL INFO

Title: florasulam_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430410
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 1.438273
S1 O5 1.437262
S1 N9 1.658712
S1 C13 1.781656
F2 C17 1.324863
F3 C18 1.334289
F4 C19 1.322715
O7 C16 1.305839
O7 C24 1.423704
N8 C16 1.367374
N8 N10 1.337016
N8 C14 1.374517
N9 C15 1.405404
N9 H25 1.012484
N10 C13 1.308109
N11 C13 1.342011
N11 C14 1.310220
N12 C20 1.358273
N12 C16 1.284405
C14 C17 1.412853
C15 C18 1.390593
C15 C19 1.391896
C17 C20 1.354807
C18 C21 1.379140
C19 C22 1.381175
C20 H26 1.082452
C21 H27 1.080864
C21 C23 1.386129
C22 H28 1.080802
C22 C23 1.385256
C23 H29 1.081026
C24 H30 1.089545
C24 H32 1.089573
C24 H31 1.085445

Total SCF energy

Value Units
Total Energy -1659.32828748 Eh
Nuclear Repulsion 2356.39971144 Eh
Electronic Energy -4015.72799892 Eh
One Electron Energy -6963.96575241 Eh
Two Electron Energy 2948.23775349 Eh
Potential Energy -3313.20456216 Eh
Kinetic Energy 1653.87627468 Eh
Virial Ratio 2.00329651
Dispersion correction -0.015707204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.41103 4.76100 -0.65003
y 9.01518 -9.13903 -0.12385
z 13.88922 -11.04172 2.84750
μ [Debye] 7.43064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32828748 Eh
Final Single Point Energy -1659.34399468
Nuclear Repulsion 2356.39971144 Eh
Dispersion correction -0.015707204 Eh

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