GENERAL INFO

Title: florasulam_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430351
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 1.445936
S1 O5 1.446214
S1 N9 1.642161
S1 C13 1.773678
F2 C17 1.328732
F3 C18 1.334619
F4 C19 1.330908
O7 C16 1.303241
O7 C24 1.433224
N8 C14 1.365425
N8 N10 1.334554
N8 C16 1.369749
N9 C15 1.409360
N9 H25 1.017202
N10 C13 1.303853
N11 C13 1.332395
N11 C14 1.312818
N12 C20 1.357289
N12 C16 1.285299
C14 C17 1.407151
C15 C18 1.389722
C15 C19 1.389639
C17 C20 1.353137
C18 C21 1.378037
C19 C22 1.379152
C20 H26 1.082216
C21 C23 1.387183
C21 H27 1.081407
C22 C23 1.387167
C22 H28 1.081403
C23 H29 1.081111
C24 H30 1.088714
C24 H32 1.088614
C24 H31 1.085099

Solvation input

CPCM Dielectric -0.04634556Eh

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 -1659.35773310 Eh
Nuclear Repulsion 2355.36932153 Eh
Electronic Energy -4014.72705463 Eh
One Electron Energy -6962.60269084 Eh
Two Electron Energy 2947.87563621 Eh
Potential Energy -3313.24668235 Eh
Kinetic Energy 1653.88894925 Eh
Virial Ratio 2.00330662
Dispersion correction -0.015616545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.89208 3.96751 -0.92457
y 7.36226 -8.36820 -1.00594
z 15.38985 -11.27671 4.11314
μ [Debye] 11.01648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.3577331 Eh
Final Single Point Energy -1659.37334965
CPCM Dielectric -0.04634556 Eh
Nuclear Repulsion 2355.36932153 Eh
Dispersion correction -0.015616545 Eh

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