GENERAL INFO

Title: florasulam_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430405
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 N9 1.668875
S1 O6 1.437132
S1 O5 1.436597
S1 C13 1.781684
F2 C17 1.324431
F3 C18 1.321949
F4 C19 1.337531
O7 C16 1.306779
O7 C24 1.423985
N8 C14 1.374536
N8 N10 1.336302
N8 C16 1.367920
N9 H25 1.012724
N9 C15 1.406500
N10 C13 1.310891
N11 C13 1.340236
N11 C14 1.310410
N12 C16 1.284158
N12 C20 1.358212
C14 C17 1.412345
C15 C18 1.391712
C15 C19 1.391029
C17 C20 1.354498
C18 C21 1.381786
C19 C22 1.377913
C20 H26 1.082343
C21 C23 1.385068
C21 H27 1.080879
C22 C23 1.386641
C22 H28 1.080848
C23 H29 1.081068
C24 H30 1.089553
C24 H31 1.085397
C24 H32 1.089851

Total SCF energy

Value Units
Total Energy -1659.32743903 Eh
Nuclear Repulsion 2397.22808489 Eh
Electronic Energy -4056.55552392 Eh
One Electron Energy -7045.41875693 Eh
Two Electron Energy 2988.86323300 Eh
Potential Energy -3313.20211300 Eh
Kinetic Energy 1653.87467397 Eh
Virial Ratio 2.00329696
Dispersion correction -0.016707224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.16001 2.93940 -1.22061
y -14.98953 13.67732 -1.31221
z -12.06710 9.26675 -2.80035
μ [Debye] 8.45077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32743903 Eh
Final Single Point Energy -1659.34414625
Nuclear Repulsion 2397.22808489 Eh
Dispersion correction -0.016707224 Eh

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