GENERAL INFO

Title: sulfentrazone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362440
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 1.718248
Cl2 C19 1.726994
S3 N12 1.669482
S3 O8 1.453289
S3 O7 1.452436
S3 C23 1.771805
F4 C21 1.350361
F5 C21 1.350253
O6 C14 1.215124
N9 C13 1.402926
N9 N11 1.366963
N9 C14 1.361107
N10 C14 1.386162
N10 C21 1.417122
N10 C15 1.385171
N11 C15 1.282477
N12 C16 1.394162
N12 H25 1.014621
C13 C18 1.389709
C13 C17 1.384687
C15 C22 1.476905
C16 C19 1.397881
C16 C17 1.390855
C17 H24 1.080469
C18 C20 1.382919
C19 C20 1.382136
C20 H26 1.081199
C21 H27 1.088002
C22 H28 1.086806
C22 H30 1.089313
C22 H29 1.089356
C23 H32 1.087415
C23 H31 1.088591
C23 H33 1.089821

Solvation input

CPCM Dielectric -0.04252783Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
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 -2388.34048186 Eh
Nuclear Repulsion 2521.31182617 Eh
Electronic Energy -4909.65230803 Eh
One Electron Energy -8301.51943282 Eh
Two Electron Energy 3391.86712479 Eh
Potential Energy -4770.34114227 Eh
Kinetic Energy 2382.00066041 Eh
Virial Ratio 2.00266155
Dispersion correction -0.018740926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.41395 -1.46567 -1.05172
y -8.79527 10.24221 1.44694
z 1.55886 -2.65956 -1.10071
μ [Debye] 5.33857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.34048186 Eh
Final Single Point Energy -2388.35922279
CPCM Dielectric -0.04252783 Eh
Nuclear Repulsion 2521.31182617 Eh
Dispersion correction -0.018740926 Eh

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