GENERAL INFO

Title: SP_ts7-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337595
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO
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 1.081896
C1 C3 1.699952
C1 N2 1.188159
C3 H5 1.094127
C3 H4 1.096818
C3 C10 1.530946
O7 H8 0.963104
O7 H9 0.963043
C10 C15 1.531790
C10 C19 1.532512
C10 C11 1.549198
C11 H13 1.093854
C11 H14 1.094003
C11 H12 1.093395
C15 H18 1.094104
C15 H16 1.092768
C15 H17 1.094512
C19 H21 1.096061
C19 H22 1.092417
C19 H20 1.095679

Total SCF energy

Value Units
Total Energy -366.72441534721520 Eh
Nuclear Repulsion 388.79291574167172 Eh
Electronic Energy -755.51735285007499 Eh
One Electron Energy -1254.93558815465281 Eh
Two Electron Energy 499.41823530457776 Eh
Potential Energy -731.56962652069183 Eh
Kinetic Energy 364.84521117347668 Eh
Virial Ratio 2.00515068888446
Dispersion correction -0.007539853 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.72441535 Eh
Final Single Point Energy -366.7319552
Nuclear Repulsion 388.79291574 Eh
Dispersion correction -0.007539853 Eh

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