GENERAL INFO

Title: florasulam_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430350
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 1.446054
S1 O5 1.445870
S1 N9 1.643941
S1 C13 1.774064
F2 C17 1.328479
F3 C18 1.330611
F4 C19 1.334693
O7 C16 1.303474
O7 C24 1.433492
N8 C16 1.369809
N8 C14 1.364740
N8 N10 1.334505
N9 C15 1.409893
N9 H25 1.017470
N10 C13 1.304012
N11 C14 1.313144
N11 C13 1.332049
N12 C16 1.285574
N12 C20 1.357659
C14 C17 1.407142
C15 C18 1.389679
C15 C19 1.389921
C17 C20 1.353278
C18 C21 1.379081
C19 C22 1.378331
C20 H26 1.082256
C21 H27 1.081297
C21 C23 1.387009
C22 C23 1.387285
C22 H28 1.081433
C23 H29 1.081056
C24 H31 1.088414
C24 H30 1.085086
C24 H32 1.088800

Solvation input

CPCM Dielectric -0.04654079Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1659.35781575 Eh
Nuclear Repulsion 2358.07775896 Eh
Electronic Energy -4017.43557471 Eh
One Electron Energy -6967.98776171 Eh
Two Electron Energy 2950.55218700 Eh
Potential Energy -3313.24411171 Eh
Kinetic Energy 1653.88629596 Eh
Virial Ratio 2.00330828
Dispersion correction -0.015665525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.09946 4.55961 -1.53984
y -11.00376 6.94899 -4.05477
z 12.64971 -12.01874 0.63097
μ [Debye] 11.14062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35781575 Eh
Final Single Point Energy -1659.37348127
CPCM Dielectric -0.04654079 Eh
Nuclear Repulsion 2358.07775896 Eh
Dispersion correction -0.015665525 Eh

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