GENERAL INFO

Title: florasulam_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430347
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 O5 1.446597
S1 O6 1.445565
S1 N9 1.645547
S1 C13 1.778591
F2 C17 1.328152
F3 C18 1.334913
F4 C19 1.330684
O7 C16 1.303291
O7 C24 1.434244
N8 C16 1.370096
N8 N10 1.332348
N8 C14 1.363608
N9 C15 1.409865
N9 H25 1.017482
N10 C13 1.305006
N11 C14 1.315590
N11 C13 1.330394
N12 C16 1.285334
N12 C20 1.357073
C14 C17 1.406711
C15 C19 1.389757
C15 C18 1.390017
C17 C20 1.353607
C18 C21 1.378410
C19 C22 1.379099
C20 H26 1.082200
C21 C23 1.387299
C21 H27 1.081431
C22 C23 1.387516
C22 H28 1.081370
C23 H29 1.081033
C24 H32 1.084934
C24 H31 1.088296
C24 H30 1.088628

Solvation input

CPCM Dielectric -0.04718163Eh

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 -1659.35660053 Eh
Nuclear Repulsion 2359.51702809 Eh
Electronic Energy -4018.87362862 Eh
One Electron Energy -6970.82836740 Eh
Two Electron Energy 2951.95473878 Eh
Potential Energy -3313.24136190 Eh
Kinetic Energy 1653.88476137 Eh
Virial Ratio 2.00330848
Dispersion correction -0.015718607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.21626 4.05991 -1.15634
y -4.37222 1.62067 -2.75155
z 13.35477 -9.79889 3.55588
μ [Debye] 11.80020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35660053 Eh
Final Single Point Energy -1659.37231914
CPCM Dielectric -0.04718163 Eh
Nuclear Repulsion 2359.51702809 Eh
Dispersion correction -0.015718607 Eh

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