GENERAL INFO

Title: SP_ts0-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337696
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10NO2
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 1.223345
C1 C6 1.415017
C1 H21 1.180119
O3 H4 0.965617
O3 H5 0.965618
C6 C7 1.410479
C6 C8 1.414475
C7 C9 1.379101
C7 H10 1.084385
C8 H12 1.085565
C8 C11 1.370834
C9 H14 1.082472
C9 C13 1.410422
C11 C13 1.413236
C11 H15 1.083525
C13 O16 1.322918
O16 C17 1.429829
C17 H18 1.093791
C17 H20 1.093791
C17 H19 1.087536

Total SCF energy

Value Units
Total Energy -515.74737735451413 Eh
Nuclear Repulsion 568.01270319924367 Eh
Electronic Energy -1083.76007610672832 Eh
One Electron Energy -1813.25896265607253 Eh
Two Electron Energy 729.49888654934432 Eh
Potential Energy -1029.11414287854677 Eh
Kinetic Energy 513.36676552403253 Eh
Virial Ratio 2.00463725350053
Dispersion correction -0.006506577 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.74737735 Eh
Final Single Point Energy -515.75388393
Nuclear Repulsion 568.0127032 Eh
Dispersion correction -0.006506577 Eh

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