GENERAL INFO

Title: Ethiprole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352409
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 1.716703
Cl2 C17 1.715963
S3 C19 1.816601
S3 O7 1.518107
S3 C13 1.751995
F4 C23 1.338160
F5 C23 1.333299
F6 C23 1.334341
N8 N9 1.345251
N8 C14 1.405651
N8 C12 1.359002
N9 C15 1.310128
N10 H29 1.009611
N10 C12 1.344535
N10 H30 1.010274
N11 C24 1.152065
C12 C13 1.387271
C13 C15 1.408347
C14 C16 1.389854
C14 C17 1.391554
C15 C24 1.419447
C16 C20 1.384390
C17 C21 1.382070
C18 C20 1.385852
C18 C21 1.387610
C18 C23 1.502806
C19 C22 1.515124
C19 H25 1.091246
C19 H26 1.091684
C20 H27 1.080980
C21 H28 1.081438
C22 H32 1.090716
C22 H31 1.089403
C22 H33 1.089518

Solvation input

CPCM Dielectric -0.04172006Eh

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 -2413.28043313 Eh
Nuclear Repulsion 2593.02616906 Eh
Electronic Energy -5006.30660220 Eh
One Electron Energy -8477.51518792 Eh
Two Electron Energy 3471.20858573 Eh
Potential Energy -4820.36254624 Eh
Kinetic Energy 2407.08211311 Eh
Virial Ratio 2.00257503
Dispersion correction -0.019855526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.66777 -37.69128 -2.02352
y 2.44573 -2.52580 -0.08007
z 10.78399 -8.20796 2.57602
μ [Debye] 8.32877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2413.28043313 Eh
Final Single Point Energy -2413.30028866
CPCM Dielectric -0.04172006 Eh
Nuclear Repulsion 2593.02616906 Eh
Dispersion correction -0.019855526 Eh

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