GENERAL INFO

Title: SP_ts0-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337683
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C7H10NO2
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 1.211025
C1 H20 1.213062
C1 C9 1.427119
O3 H4 0.984730
O3 H5 0.963434
O6 H8 0.961697
O6 H7 0.961515
C9 C11 1.407486
C9 C10 1.404675
C10 H13 1.085290
C10 C12 1.385475
C11 H15 1.084556
C11 C14 1.386596
C12 C16 1.396668
C12 H17 1.083822
C14 C16 1.396213
C14 H18 1.083977
C16 H19 1.084930

Total SCF energy

Value Units
Total Energy -477.66294984101870 Eh
Nuclear Repulsion 476.25092040588606 Eh
Electronic Energy -953.91384480946931 Eh
One Electron Energy -1580.72177381071742 Eh
Two Electron Energy 626.80792900124811 Eh
Potential Energy -953.13049757696172 Eh
Kinetic Energy 475.46754773594307 Eh
Virial Ratio 2.00461735425589
Dispersion correction -0.005631926 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -477.66294984 Eh
Final Single Point Energy -477.66858177
Nuclear Repulsion 476.25092041 Eh
Dispersion correction -0.005631926 Eh

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