GENERAL INFO

Title: florasulam_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430391
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 1.438328
S1 O5 1.436194
S1 N9 1.661222
S1 C13 1.785896
F2 C17 1.323669
F3 C18 1.323397
F4 C19 1.336693
O7 C24 1.424596
O7 C16 1.306963
N8 N10 1.334001
N8 C14 1.374118
N8 C16 1.368003
N9 C15 1.405099
N9 H25 1.011956
N10 C13 1.311904
N11 C14 1.312531
N11 C13 1.338117
N12 C20 1.357542
N12 C16 1.284074
C14 C17 1.412034
C15 C18 1.391642
C15 C19 1.390684
C17 C20 1.354955
C18 C21 1.381077
C19 C22 1.378565
C20 H26 1.082421
C21 H27 1.080843
C21 C23 1.385441
C22 H28 1.080823
C22 C23 1.386636
C23 H29 1.081089
C24 H32 1.089537
C24 H31 1.085429
C24 H30 1.089699

Total SCF energy

Value Units
Total Energy -1659.32713303 Eh
Nuclear Repulsion 2361.92494973 Eh
Electronic Energy -4021.25208276 Eh
One Electron Energy -6975.04316770 Eh
Two Electron Energy 2953.79108494 Eh
Potential Energy -3313.19697350 Eh
Kinetic Energy 1653.86984047 Eh
Virial Ratio 2.00329971
Dispersion correction -0.015895560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.83069 7.45851 -1.37218
y -1.38896 0.07603 -1.31293
z -11.12484 8.81120 -2.31364
μ [Debye] 7.60825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32713303 Eh
Final Single Point Energy -1659.34302859
Nuclear Repulsion 2361.92494973 Eh
Dispersion correction -0.015895560 Eh

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