GENERAL INFO

Title: Ethiprole_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352414
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 1.716120
Cl2 C17 1.715503
S3 O7 1.515214
S3 C13 1.752462
S3 C19 1.818922
F4 C23 1.332117
F5 C23 1.335181
F6 C23 1.337583
N8 N9 1.343649
N8 C14 1.404763
N8 C12 1.357844
N9 C15 1.310318
N10 H29 1.010480
N10 C12 1.345003
N10 H30 1.009822
N11 C24 1.150144
C12 C13 1.386523
C13 C15 1.409048
C14 C16 1.389268
C14 C17 1.391360
C15 C24 1.420343
C16 C20 1.384680
C17 C21 1.381550
C18 C20 1.385499
C18 C21 1.387980
C18 C23 1.501938
C19 C22 1.514857
C19 H26 1.091811
C19 H25 1.092050
C20 H27 1.081132
C21 H28 1.081763
C22 H33 1.090286
C22 H31 1.089527
C22 H32 1.090872

Solvation input

CPCM Dielectric -0.03501250Eh

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 -2413.28720251 Eh
Nuclear Repulsion 2576.92996573 Eh
Electronic Energy -4990.21716824 Eh
One Electron Energy -8445.46086679 Eh
Two Electron Energy 3455.24369855 Eh
Potential Energy -4820.39480403 Eh
Kinetic Energy 2407.10760152 Eh
Virial Ratio 2.00256723
Dispersion correction -0.019076335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.14846 -40.05328 -1.90482
y 1.86419 -1.63082 0.23337
z 13.64094 -11.04129 2.59965
μ [Debye] 8.21318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2413.28720251 Eh
Final Single Point Energy -2413.30627884
CPCM Dielectric -0.0350125 Eh
Nuclear Repulsion 2576.92996573 Eh
Dispersion correction -0.019076335 Eh

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