GENERAL INFO

Title: SP_sm4-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337753
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H13FNO2
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 1.280739
C1 C6 1.501724
C1 C12 1.511505
N2 O3 1.475501
O3 H4 1.057224
O3 H5 0.997192
C6 H8 1.091799
C6 C20 1.532046
C6 H7 1.095882
O9 H10 0.964498
O9 H11 0.964146
C12 H13 1.093405
C12 H14 1.096629
C12 C15 1.515451
C15 H17 1.088708
C15 C16 1.336898
C16 H18 1.084993
C16 H19 1.088579
C20 F23 1.379436
C20 H22 1.093954
C20 H21 1.095224

Total SCF energy

Value Units
Total Energy -541.24350748181143 Eh
Nuclear Repulsion 551.33726443589228 Eh
Electronic Energy -1092.58079530907980 Eh
One Electron Energy -1819.87883709322955 Eh
Two Electron Energy 727.29804178414963 Eh
Potential Energy -1080.07050589020196 Eh
Kinetic Energy 538.82699840839052 Eh
Virial Ratio 2.00448475870838
Dispersion correction -0.007763055 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.24350748 Eh
Final Single Point Energy -541.25127054
Nuclear Repulsion 551.33726444 Eh
Dispersion correction -0.007763055 Eh

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