GENERAL INFO

Title: SP_ts5-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337613
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H11F3NO2
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 1.196972
C1 C12 1.483308
C1 C3 1.707840
C3 C20 1.527501
C3 H4 1.100688
C3 H5 1.090155
O6 H8 0.961535
O6 H7 0.979625
O9 H11 0.961732
O9 H10 0.961617
C12 H14 1.096240
C12 H13 1.093999
C12 C15 1.508974
C15 H17 1.087044
C15 C16 1.332105
C16 H19 1.087338
C16 H18 1.084725
C20 F21 1.331216
C20 F22 1.328086
C20 F23 1.342778

Total SCF energy

Value Units
Total Energy -739.74240920737384 Eh
Nuclear Repulsion 759.53828178301649 Eh
Electronic Energy -1499.28071300599686 Eh
One Electron Energy -2510.16319727000882 Eh
Two Electron Energy 1010.88248426401196 Eh
Potential Energy -1476.51638533545747 Eh
Kinetic Energy 736.77397612808375 Eh
Virial Ratio 2.00402896027204
Dispersion correction -0.008201478 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.74240921 Eh
Final Single Point Energy -739.75061069
Nuclear Repulsion 759.53828178 Eh
Dispersion correction -0.008201478 Eh

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