GENERAL INFO

Title: ETHIPROLE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285625
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H10Cl2F3N4OS
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C16 1.722334
Cl2 C17 1.716201
S3 C19 1.795787
S3 C13 1.734671
S3 O7 1.577352
F4 C23 1.333145
F5 C23 1.331620
F6 C23 1.338049
O7 H34 0.992938
N8 C14 1.422726
N8 C12 1.348448
N8 N9 1.337339
N9 C15 1.315936
N10 C12 1.403728
N10 H29 1.014048
N10 H30 1.013544
N11 C24 1.146800
C12 C13 1.377428
C13 C15 1.414918
C14 C16 1.392414
C14 C17 1.391188
C15 C24 1.426990
C16 C20 1.381257
C17 C21 1.384493
C18 C23 1.516916
C18 C20 1.386285
C18 C21 1.383366
C19 C22 1.522215
C19 H26 1.091388
C19 H25 1.090329
C20 H27 1.080853
C21 H28 1.080489
C22 H31 1.089954
C22 H32 1.089254
C22 H33 1.088461

Total SCF energy

Value Units
Total Energy -2413.61197294 Eh
Nuclear Repulsion 2616.08430902 Eh
Electronic Energy -5029.69628196 Eh
One Electron Energy -8498.95551580 Eh
Two Electron Energy 3469.25923383 Eh
Potential Energy -4821.03044916 Eh
Kinetic Energy 2407.41847622 Eh
Virial Ratio 2.00257267
Dispersion correction -0.020512378 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 38.61129 -35.11628 3.49501
y -9.91301 8.14025 -1.77276
z -6.10282 3.66254 -2.44028
μ [Debye] 11.73439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2413.61197294 Eh
Nuclear Repulsion 2616.08430902 Eh
Zero point vibrational energy 0.22881803 Eh
Dispersion correction -0.020512378 Eh

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