GENERAL INFO

Title: SP_sm0-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337811
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 1.271854
C1 C9 1.504195
C1 H16 1.088574
N2 O3 1.471730
O3 H4 1.091688
O3 H5 0.983900
H4 O6 1.336904
O6 H8 0.964980
O6 H7 0.965262
C9 H11 1.093936
C9 H10 1.091128
C9 C12 1.523573
C12 F15 1.383441
C12 F13 1.321874
C12 F14 1.329236

Total SCF energy

Value Units
Total Energy -623.05369018022031 Eh
Nuclear Repulsion 517.89594786531961 Eh
Electronic Energy -1140.94958729887935 Eh
One Electron Energy -1874.53160577866288 Eh
Two Electron Energy 733.58201847978353 Eh
Potential Energy -1243.75742461661639 Eh
Kinetic Energy 620.70373443639619 Eh
Virial Ratio 2.00378595393172
Dispersion correction -0.004847302 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -623.05369018 Eh
Final Single Point Energy -623.05853748
Nuclear Repulsion 517.89594787 Eh
Dispersion correction -0.004847302 Eh

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