GENERAL INFO

Title: SP_sm1-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337791
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 C6 1.495190
C1 N2 1.279511
C1 C13 1.511623
N2 O3 1.485150
O3 H4 1.072129
O3 H5 0.982064
C6 H9 1.089732
C6 H8 1.094456
C6 H7 1.094522
O10 H12 0.964314
O10 H11 0.964664
C13 H14 1.091775
C13 C16 1.522562
C13 H15 1.093148
C16 F19 1.379967
C16 F17 1.323676
C16 F18 1.331952

Total SCF energy

Value Units
Total Energy -662.38693895326594 Eh
Nuclear Repulsion 617.65828459581064 Eh
Electronic Energy -1280.04526119856700 Eh
One Electron Energy -2125.13889807538681 Eh
Two Electron Energy 845.09363687681969 Eh
Potential Energy -1322.19061939744665 Eh
Kinetic Energy 659.80368044418071 Eh
Virial Ratio 2.00391519263328
Dispersion correction -0.006280458 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.38693895 Eh
Final Single Point Energy -662.39321941
Nuclear Repulsion 617.6582846 Eh
Dispersion correction -0.006280458 Eh

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