GENERAL INFO

Title: SP_ts0-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337687
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H7F3NO2
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 1.196728
C1 C9 1.469417
C1 H16 1.235729
N2 H16 1.361312
O3 H4 0.986578
O3 H5 0.963658
O6 H8 0.962176
O6 H7 0.962031
C9 H10 1.094335
C9 C12 1.536620
C9 H11 1.095763
C12 F13 1.323089
C12 F14 1.334958
C12 F15 1.341694

Total SCF energy

Value Units
Total Energy -623.00921648822339 Eh
Nuclear Repulsion 478.71993773412657 Eh
Electronic Energy -1101.72912971107667 Eh
One Electron Energy -1796.67781757952935 Eh
Two Electron Energy 694.94868786845268 Eh
Potential Energy -1243.68819866410740 Eh
Kinetic Energy 620.67898217588390 Eh
Virial Ratio 2.00375433094926
Dispersion correction -0.004408278 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -623.00921649 Eh
Final Single Point Energy -623.01362477
Nuclear Repulsion 478.71993773 Eh
Dispersion correction -0.004408278 Eh

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