GENERAL INFO

Title: SP_ts2-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337659
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H10NO2
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 H6 1.082361
C1 C3 1.719287
C1 N2 1.186349
C3 H4 1.095070
C3 C13 1.507090
C3 H5 1.092605
O7 H9 0.961785
O7 H8 0.979430
O10 H12 0.961610
O10 H11 0.961577
C13 H16 1.095789
C13 H15 1.091570
C13 H14 1.091290

Total SCF energy

Value Units
Total Energy -325.22517990670423 Eh
Nuclear Repulsion 226.48180340441016 Eh
Electronic Energy -551.70697373958524 Eh
One Electron Energy -881.88054063795801 Eh
Two Electron Energy 330.17356689837283 Eh
Potential Energy -648.97445518354266 Eh
Kinetic Energy 323.74927527683843 Eh
Virial Ratio 2.00455878898448
Dispersion correction -0.003186877 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -325.22517991 Eh
Final Single Point Energy -325.22836678
Nuclear Repulsion 226.4818034 Eh
Dispersion correction -0.003186877 Eh

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