GENERAL INFO

Title: SP_ts5-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337611
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H8F6NO2
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.194715
C1 C12 1.473323
C1 C3 1.731227
C3 H4 1.096781
C3 H5 1.091311
C3 C19 1.529504
O6 H7 0.980872
O6 H8 0.961927
O9 H11 0.961914
O9 H10 0.961820
C12 H13 1.092911
C12 H14 1.096241
C12 C15 1.531086
C15 F17 1.337713
C15 F16 1.322280
C15 F18 1.348039
C19 F21 1.342273
C19 F22 1.327629
C19 F20 1.328215

Total SCF energy

Value Units
Total Energy -999.44230677683902 Eh
Nuclear Repulsion 1041.99861964742263 Eh
Electronic Energy -2041.44096146492393 Eh
One Electron Energy -3435.51016161575126 Eh
Two Electron Energy 1394.06920015082733 Eh
Potential Energy -1995.24458062293047 Eh
Kinetic Energy 995.80227384609145 Eh
Virial Ratio 2.00365537720324
Dispersion correction -0.008453371 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.44230678 Eh
Final Single Point Energy -999.45076015
Nuclear Repulsion 1041.99861965 Eh
Dispersion correction -0.008453371 Eh

Report data Creative Commons License
This HTML file Creative Commons License