GENERAL INFO

Title: florasulam_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430396
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 1.437930
S1 O5 1.436902
S1 N9 1.659649
S1 C13 1.781937
F2 C17 1.324822
F3 C18 1.322685
F4 C19 1.334669
O7 C16 1.306092
O7 C24 1.424113
N8 C14 1.374968
N8 N10 1.337183
N8 C16 1.367354
N9 C15 1.405053
N9 H25 1.012422
N10 C13 1.308282
N11 C14 1.310100
N11 C13 1.342008
N12 C20 1.358046
N12 C16 1.284598
C14 C17 1.412654
C15 C18 1.391590
C15 C19 1.390572
C17 C20 1.354671
C18 C21 1.381438
C19 C22 1.378963
C20 H26 1.082448
C21 H27 1.080872
C21 C23 1.385383
C22 C23 1.386486
C22 H28 1.080953
C23 H29 1.081187
C24 H31 1.089606
C24 H30 1.085332
C24 H32 1.089703

Total SCF energy

Value Units
Total Energy -1659.32848239 Eh
Nuclear Repulsion 2357.81741345 Eh
Electronic Energy -4017.14589584 Eh
One Electron Energy -6966.78372682 Eh
Two Electron Energy 2949.63783098 Eh
Potential Energy -3313.20387598 Eh
Kinetic Energy 1653.87539359 Eh
Virial Ratio 2.00329716
Dispersion correction -0.015725394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.55896 5.45411 -1.10485
y -10.86451 8.18633 -2.67818
z 12.39126 -11.79707 0.59419
μ [Debye] 7.51719

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32848239 Eh
Final Single Point Energy -1659.34420778
Nuclear Repulsion 2357.81741345 Eh
Dispersion correction -0.015725394 Eh

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