GENERAL INFO

Title: sulfentrazone_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362448
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10Cl2F2N4O3S
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
Cl1 C18 1.713940
Cl2 C19 1.727010
S3 C23 1.787757
S3 O7 1.444455
S3 N12 1.677751
S3 O8 1.443088
F4 C21 1.350503
F5 C21 1.349813
O6 C14 1.203168
N9 C13 1.403124
N9 N11 1.366012
N9 C14 1.367601
N10 C15 1.383850
N10 C14 1.395628
N10 C21 1.410165
N11 C15 1.280382
N12 H25 1.012363
N12 C16 1.401411
C13 C18 1.391772
C13 C17 1.381429
C15 C22 1.480333
C16 C19 1.395197
C16 C17 1.390117
C17 H24 1.080013
C18 C20 1.382907
C19 C20 1.384390
C20 H26 1.080392
C21 H27 1.089755
C22 H30 1.089458
C22 H29 1.086577
C22 H28 1.089232
C23 H33 1.086974
C23 H32 1.088605
C23 H31 1.088112

Total SCF energy

Value Units
Total Energy -2388.31429315 Eh
Nuclear Repulsion 2511.31914146 Eh
Electronic Energy -4899.63343461 Eh
One Electron Energy -8281.81526366 Eh
Two Electron Energy 3382.18182905 Eh
Potential Energy -4770.42159295 Eh
Kinetic Energy 2382.10729981 Eh
Virial Ratio 2.00260567
Dispersion correction -0.019041989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.03848 -5.92473 0.11374
y -8.20009 9.57030 1.37020
z 11.35697 -10.41059 0.94638
μ [Debye] 4.24261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.31429315 Eh
Final Single Point Energy -2388.33333514
Nuclear Repulsion 2511.31914146 Eh
Dispersion correction -0.019041989 Eh

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