GENERAL INFO

Title: SP_ts1-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337663
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H12NO2
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 1.202936
C1 C3 1.711670
C1 C13 1.433244
C3 H4 1.089960
C3 H6 1.090488
C3 H5 1.089815
O7 H9 0.961260
O7 H8 0.977059
O10 H11 0.961184
O10 H12 0.961390
C13 C15 1.406700
C13 C14 1.404292
C14 H17 1.084714
C14 C16 1.385809
C15 C18 1.387673
C15 H19 1.085680
C16 C20 1.396355
C16 H21 1.083834
C18 C20 1.394765
C18 H22 1.084015
C20 H23 1.084947

Total SCF energy

Value Units
Total Energy -516.99431397277203 Eh
Nuclear Repulsion 566.47321032485058 Eh
Electronic Energy -1083.46748404189930 Eh
One Electron Energy -1812.35412133598084 Eh
Two Electron Energy 728.88663729408165 Eh
Potential Energy -1031.55975586785030 Eh
Kinetic Energy 514.56544189507827 Eh
Virial Ratio 2.00472023940968
Dispersion correction -0.006820878 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -516.99431397 Eh
Final Single Point Energy -517.00113485
Nuclear Repulsion 566.47321032 Eh
Dispersion correction -0.006820878 Eh

Report data Creative Commons License
This HTML file Creative Commons License