GENERAL INFO

Title: SP_sm2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337774
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H12NO
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 C6 1.505501
C1 N2 1.277483
C1 C9 1.509788
N2 O3 1.543207
O3 H5 1.009781
O3 H4 0.972379
C6 H7 1.096121
C6 H8 1.092408
C6 C17 1.535999
C9 H11 1.096397
C9 H10 1.093213
C9 C12 1.516260
C12 H14 1.088820
C12 C13 1.338396
C13 H16 1.088751
C13 H15 1.085231
C17 H20 1.092532
C17 H19 1.091430
C17 H18 1.093589

Total SCF energy

Value Units
Total Energy -365.51696407330098 Eh
Nuclear Repulsion 384.11338449939205 Eh
Electronic Energy -749.63033087586393 Eh
One Electron Energy -1243.80154097536297 Eh
Two Electron Energy 494.17121009949904 Eh
Potential Energy -729.20369754944841 Eh
Kinetic Energy 363.68673347614742 Eh
Virial Ratio 2.00503243706379
Dispersion correction -0.006354964 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -365.51696407 Eh
Final Single Point Energy -365.52331904
Nuclear Repulsion 384.1133845 Eh
Dispersion correction -0.006354964 Eh

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