GENERAL INFO

Title: florasulam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430404
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 1.442320
S1 N9 1.662076
S1 O5 1.438156
S1 C13 1.780360
F2 C17 1.323671
F3 C18 1.332339
F4 C19 1.335234
O7 C24 1.424328
O7 C16 1.307274
N8 N10 1.336328
N8 C14 1.373558
N8 C16 1.367083
N9 C15 1.397800
N9 H25 1.010390
N10 C13 1.309815
N11 C13 1.337397
N11 C14 1.311790
N12 C20 1.357909
N12 C16 1.284200
C14 C17 1.411774
C15 C19 1.389699
C15 C18 1.389037
C17 C20 1.354917
C18 C21 1.378530
C19 C22 1.378471
C20 H26 1.082335
C21 H27 1.080801
C21 C23 1.385917
C22 H28 1.080902
C22 C23 1.385826
C23 H29 1.080576
C24 H31 1.085555
C24 H32 1.089487
C24 H30 1.089781

Total SCF energy

Value Units
Total Energy -1659.32784386 Eh
Nuclear Repulsion 2326.92748824 Eh
Electronic Energy -3986.25533209 Eh
One Electron Energy -6905.02541803 Eh
Two Electron Energy 2918.77008594 Eh
Potential Energy -3313.20522569 Eh
Kinetic Energy 1653.87738184 Eh
Virial Ratio 2.00329557
Dispersion correction -0.014909915 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.62177 4.49455 -1.12721
y -4.09204 2.94363 -1.14841
z -13.87468 11.54858 -2.32609
μ [Debye] 7.18937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.32784386 Eh
Final Single Point Energy -1659.34275377
Nuclear Repulsion 2326.92748824 Eh
Dispersion correction -0.014909915 Eh

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