GENERAL INFO

Title: SP_ts6-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337598
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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 1.705194
C1 N2 1.218235
C1 C12 1.456068
C3 H5 1.091691
C3 O23 1.342463
C3 H4 1.093110
O6 H7 0.987287
O6 H8 0.964158
O9 H10 0.961967
O9 H11 0.962310
C12 C13 1.403700
C12 C14 1.402507
C13 H16 1.082530
C13 C15 1.388625
C14 C17 1.388161
C14 H18 1.084464
C15 H20 1.084366
C15 C19 1.394239
C17 C19 1.394501
C17 H21 1.084167
C19 H22 1.084893
O23 C24 1.432756
C24 H25 1.095079
C24 H26 1.087608
C24 H27 1.093921

Total SCF energy

Value Units
Total Energy -631.53351130106000 Eh
Nuclear Repulsion 786.70253731615730 Eh
Electronic Energy -1418.23607851910765 Eh
One Electron Energy -2405.97702678936867 Eh
Two Electron Energy 987.74094827026101 Eh
Potential Energy -1260.15599108206197 Eh
Kinetic Energy 628.62247978100208 Eh
Virial Ratio 2.00463081040479
Dispersion correction -0.009548505 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.5335113 Eh
Final Single Point Energy -631.54305981
Nuclear Repulsion 786.70253732 Eh
Dispersion correction -0.009548505 Eh

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