GENERAL INFO

Title: SP_sm4-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337749
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H10F4NO2
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 1.501937
C1 C12 1.511762
C1 N2 1.279280
N2 O3 1.480240
O3 H4 1.076994
O3 H5 0.983246
C6 H8 1.091563
C6 C19 1.534340
C6 H7 1.095248
O9 H10 0.964692
O9 H11 0.964462
C12 H13 1.091747
C12 H14 1.093347
C12 C15 1.523554
C15 F17 1.330761
C15 F18 1.381584
C15 F16 1.322681
C19 F22 1.377170
C19 H21 1.093881
C19 H20 1.095493

Total SCF energy

Value Units
Total Energy -800.95013339236232 Eh
Nuclear Repulsion 808.49299415151199 Eh
Electronic Energy -1609.44310341430150 Eh
One Electron Energy -2695.06116303639328 Eh
Two Electron Energy 1085.61805962209178 Eh
Potential Energy -1598.80846665925446 Eh
Kinetic Energy 797.85833326689226 Eh
Virial Ratio 2.00387512418754
Dispersion correction -0.008035062 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -800.95013339 Eh
Final Single Point Energy -800.95816845
Nuclear Repulsion 808.49299415 Eh
Dispersion correction -0.008035062 Eh

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