GENERAL INFO

Title: sulfentrazone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362441
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 1.717774
Cl2 C19 1.723935
S3 O7 1.451204
S3 C23 1.775394
S3 O8 1.451630
S3 N12 1.667616
F4 C21 1.352132
F5 C21 1.351069
O6 C14 1.211550
N9 N11 1.366214
N9 C13 1.402780
N9 C14 1.361551
N10 C15 1.384770
N10 C21 1.415348
N10 C14 1.388070
N11 C15 1.282208
N12 H25 1.016193
N12 C16 1.404942
C13 C18 1.392081
C13 C17 1.384311
C15 C22 1.478214
C16 C19 1.395413
C16 C17 1.388488
C17 H24 1.081088
C18 C20 1.383376
C19 C20 1.383827
C20 H26 1.081058
C21 H27 1.089355
C22 H28 1.088098
C22 H29 1.089973
C22 H30 1.090655
C23 H32 1.087587
C23 H33 1.090165
C23 H31 1.088815

Solvation input

CPCM Dielectric -0.03949328Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2388.34447640 Eh
Nuclear Repulsion 2510.73926018 Eh
Electronic Energy -4899.08373657 Eh
One Electron Energy -8280.72661302 Eh
Two Electron Energy 3381.64287645 Eh
Potential Energy -4770.35469359 Eh
Kinetic Energy 2382.01021719 Eh
Virial Ratio 2.00265921
Dispersion correction -0.018933622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.02329 -4.86928 0.15401
y -6.33443 8.47829 2.14387
z -11.18935 10.09262 -1.09673
μ [Debye] 6.13343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.3444764 Eh
Final Single Point Energy -2388.36341002
CPCM Dielectric -0.03949328 Eh
Nuclear Repulsion 2510.73926018 Eh
Dispersion correction -0.018933622 Eh

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