GENERAL INFO

Title: SP_ts5-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337615
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H9F3NO2
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 1.196974
C1 C12 1.464227
C1 C3 1.731020
C3 H4 1.095349
C3 H5 1.090943
C3 C16 1.529605
O6 H8 0.961717
O6 H7 0.980294
O9 H10 0.961674
O9 H11 0.961786
C12 H15 1.093098
C12 H14 1.091530
C12 H13 1.092684
C16 F18 1.327825
C16 F19 1.341258
C16 F17 1.330403

Total SCF energy

Value Units
Total Energy -662.34256554965896 Eh
Nuclear Repulsion 585.03661235187565 Eh
Electronic Energy -1247.37918594137477 Eh
One Electron Energy -2060.32552909872584 Eh
Two Electron Energy 812.94634315735107 Eh
Potential Energy -1322.12527889289595 Eh
Kinetic Energy 659.78271334323688 Eh
Virial Ratio 2.00387984127903
Dispersion correction -0.005849620 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.34256555 Eh
Final Single Point Energy -662.34841517
Nuclear Repulsion 585.03661235 Eh
Dispersion correction -0.005849620 Eh

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