GENERAL INFO

Title: Ethiprole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352413
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
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 C16 1.716813
Cl2 C17 1.716195
S3 C19 1.816760
S3 O7 1.517776
S3 C13 1.754999
F4 C23 1.333767
F5 C23 1.337227
F6 C23 1.334096
N8 N9 1.342899
N8 C14 1.404465
N8 C12 1.357722
N9 C15 1.311138
N10 H29 1.009731
N10 C12 1.345388
N10 H30 1.010011
N11 C24 1.151993
C12 C13 1.386278
C13 C15 1.408314
C14 C16 1.389362
C14 C17 1.388996
C15 C24 1.418917
C16 C20 1.382539
C17 C21 1.383204
C18 C20 1.386856
C18 C21 1.386304
C18 C23 1.502526
C19 H26 1.092369
C19 C22 1.510961
C19 H25 1.092148
C20 H27 1.080841
C21 H28 1.080939
C22 H31 1.089612
C22 H32 1.089437
C22 H33 1.088681

Solvation input

CPCM Dielectric -0.03959344Eh

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 -2413.28024738 Eh
Nuclear Repulsion 2601.99892129 Eh
Electronic Energy -5015.27916867 Eh
One Electron Energy -8495.52232261 Eh
Two Electron Energy 3480.24315394 Eh
Potential Energy -4820.39356492 Eh
Kinetic Energy 2407.11331754 Eh
Virial Ratio 2.00256196
Dispersion correction -0.020335216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.39018 -35.28825 -1.89808
y 0.36079 -0.44317 -0.08239
z 13.20774 -10.80750 2.40024
μ [Debye] 7.78082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2413.28024738 Eh
Final Single Point Energy -2413.3005826
CPCM Dielectric -0.03959344 Eh
Nuclear Repulsion 2601.99892129 Eh
Dispersion correction -0.020335216 Eh

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