GENERAL INFO

Title: sulfentrazone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362446
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 1.713846
Cl2 C19 1.727536
S3 N12 1.677199
S3 O8 1.443439
S3 O7 1.444676
S3 C23 1.787364
F4 C21 1.349456
F5 C21 1.349740
O6 C14 1.201793
N9 N11 1.365853
N9 C14 1.371889
N9 C13 1.400231
N10 C15 1.382498
N10 C21 1.410623
N10 C14 1.395584
N11 C15 1.280783
N12 C16 1.401987
N12 H25 1.012342
C13 C18 1.392322
C13 C17 1.385602
C15 C22 1.480736
C16 C19 1.396343
C16 C17 1.387379
C17 H24 1.080270
C18 C20 1.385256
C19 C20 1.381862
C20 H26 1.080401
C21 H27 1.089626
C22 H29 1.086528
C22 H30 1.089202
C22 H28 1.089455
C23 H33 1.087019
C23 H32 1.088641
C23 H31 1.088163

Total SCF energy

Value Units
Total Energy -2388.31556234 Eh
Nuclear Repulsion 2518.01762573 Eh
Electronic Energy -4906.33318807 Eh
One Electron Energy -8295.28264355 Eh
Two Electron Energy 3388.94945548 Eh
Potential Energy -4770.41932354 Eh
Kinetic Energy 2382.10376120 Eh
Virial Ratio 2.00260770
Dispersion correction -0.018765076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.27249 -6.29172 -0.01924
y -12.18667 13.02420 0.83754
z -3.43160 3.50290 0.07130
μ [Debye] 2.13712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.31556234 Eh
Final Single Point Energy -2388.33432741
Nuclear Repulsion 2518.01762573 Eh
Dispersion correction -0.018765076 Eh

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