GENERAL INFO

Title: SP_ts5-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337610
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
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 1.194058
C1 C12 1.492944
C1 C3 1.695190
C3 C20 1.527486
C3 H4 1.104011
C3 H5 1.089497
O6 H7 0.979779
O6 H8 0.961624
O9 H11 0.961787
O9 H10 0.961756
C12 H13 1.100743
C12 H14 1.099221
C12 O15 1.386390
O15 C16 1.431829
C16 H17 1.094623
C16 H19 1.095172
C16 H18 1.087959
C20 F21 1.330694
C20 F23 1.328743
C20 F22 1.341511

Total SCF energy

Value Units
Total Energy -776.87032691031561 Eh
Nuclear Repulsion 794.32437406580118 Eh
Electronic Energy -1571.19471940543713 Eh
One Electron Energy -2631.93044187133501 Eh
Two Electron Energy 1060.73572246589788 Eh
Potential Energy -1550.69531287879568 Eh
Kinetic Energy 773.82498596848006 Eh
Virial Ratio 2.00393543888742
Dispersion correction -0.007735893 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -776.87032691 Eh
Final Single Point Energy -776.8780628
Nuclear Repulsion 794.32437407 Eh
Dispersion correction -0.007735893 Eh

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