GENERAL INFO

Title: SP_sm2-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337771
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO2
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 1.278909
C1 C6 1.503425
C1 C12 1.510963
N2 O3 1.490926
O3 H4 1.066649
O3 H5 0.982010
C6 H7 1.095696
C6 C19 1.536313
C6 H8 1.092056
O9 H10 0.964407
O9 H11 0.964155
C12 H13 1.091444
C12 H14 1.092928
C12 C15 1.522591
C15 F18 1.380130
C15 F16 1.324197
C15 F17 1.331937
C19 H21 1.091427
C19 H20 1.093751
C19 H22 1.092652

Total SCF energy

Value Units
Total Energy -701.70512526491189 Eh
Nuclear Repulsion 714.83906962942365 Eh
Electronic Energy -1416.54419121006549 Eh
One Electron Energy -2370.52821206031331 Eh
Two Electron Energy 953.98402085024793 Eh
Potential Energy -1400.59523145825324 Eh
Kinetic Energy 698.89010619334124 Eh
Virial Ratio 2.00402784221242
Dispersion correction -0.007719457 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.70512526 Eh
Final Single Point Energy -701.71284472
Nuclear Repulsion 714.83906963 Eh
Dispersion correction -0.007719457 Eh

Report data Creative Commons License
This HTML file Creative Commons License