GENERAL INFO

Title: SP_sm5-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337741
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 H9 1.090719
C1 C6 1.495015
C1 N2 1.271963
N2 O3 1.502177
O3 H4 1.084232
O3 H5 0.974369
C6 C13 1.526805
C6 H7 1.095099
C6 H8 1.091497
O10 H11 0.964387
O10 H12 0.964305
C13 F14 1.329864
C13 F15 1.342863
C13 F16 1.344996

Total SCF energy

Value Units
Total Energy -623.05168638758767 Eh
Nuclear Repulsion 492.63236066296236 Eh
Electronic Energy -1115.68409349700573 Eh
One Electron Energy -1825.04270866089291 Eh
Two Electron Energy 709.35861516388718 Eh
Potential Energy -1243.76243867738458 Eh
Kinetic Energy 620.71075228979703 Eh
Virial Ratio 2.00377137674699
Dispersion correction -0.004216137 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -623.05168639 Eh
Final Single Point Energy -623.05590252
Nuclear Repulsion 492.63236066 Eh
Dispersion correction -0.004216137 Eh

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