GENERAL INFO

Title: SP_ts1-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337661
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C7H11N2O2
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 C3 1.733031
C1 N2 1.197705
C1 C13 1.441339
C3 H6 1.090560
C3 H4 1.090042
C3 H5 1.089732
O7 H8 0.977664
O7 H9 0.961332
O10 H11 0.961341
O10 H12 0.961563
C13 C14 1.399143
C13 C15 1.398417
C14 C16 1.393952
C14 H17 1.085343
C15 C18 1.391116
C15 H19 1.083975
C16 N20 1.333191
C16 H21 1.085550
C18 N20 1.334449
C18 H22 1.085522

Total SCF energy

Value Units
Total Energy -533.01812852794524 Eh
Nuclear Repulsion 569.93491943452113 Eh
Electronic Energy -1102.95299570977159 Eh
One Electron Energy -1841.15587183755042 Eh
Two Electron Energy 738.20287612777872 Eh
Potential Energy -1063.59492401850912 Eh
Kinetic Energy 530.57679549056377 Eh
Virial Ratio 2.00460128120591
Dispersion correction -0.006499501 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.01812853 Eh
Final Single Point Energy -533.02462803
Nuclear Repulsion 569.93491943 Eh
Dispersion correction -0.006499501 Eh

Report data Creative Commons License
This HTML file Creative Commons License