GENERAL INFO

Title: SP_sm1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337790
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H7F3NO
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 1.276703
C1 C6 1.497849
C1 C10 1.510717
N2 O3 1.549716
O3 H4 0.974460
O3 H5 0.989479
C6 H7 1.094521
C6 H9 1.089866
C6 H8 1.094449
C10 H11 1.091724
C10 C13 1.525104
C10 H12 1.093354
C13 F16 1.387662
C13 F14 1.319033
C13 F15 1.328539

Total SCF energy

Value Units
Total Energy -585.90228770169517 Eh
Nuclear Repulsion 521.57107969395304 Eh
Electronic Energy -1107.47335892187948 Eh
One Electron Energy -1828.41326783729460 Eh
Two Electron Energy 720.93990891541512 Eh
Potential Energy -1169.52955498551273 Eh
Kinetic Energy 583.62726728381767 Eh
Virial Ratio 2.00389807081575
Dispersion correction -0.005248713 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -585.9022877 Eh
Final Single Point Energy -585.90753641
Nuclear Repulsion 521.57107969 Eh
Dispersion correction -0.005248713 Eh

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