GENERAL INFO

Title: SP_ts4-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337628
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H11FNO
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 1.201223
C1 C3 1.654257
C1 C9 1.493027
C3 H4 1.096639
C3 H5 1.094537
C3 C17 1.528248
O6 H7 0.963473
O6 H8 0.963525
C9 C12 1.507085
C9 H11 1.095146
C9 H10 1.095293
C12 H14 1.087337
C12 C13 1.331318
C13 H15 1.084530
C13 H16 1.087452
C17 F20 1.372498
C17 H18 1.093589
C17 H19 1.093354

Total SCF energy

Value Units
Total Energy -464.74639725000378 Eh
Nuclear Repulsion 442.21549984118417 Eh
Electronic Energy -906.96189451647297 Eh
One Electron Energy -1497.73011755183961 Eh
Two Electron Energy 590.76822303536665 Eh
Potential Energy -927.40597295629709 Eh
Kinetic Energy 462.65957570629331 Eh
Virial Ratio 2.00451049033304
Dispersion correction -0.006741306 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.74639725 Eh
Final Single Point Energy -464.75313856
Nuclear Repulsion 442.21549984 Eh
Dispersion correction -0.006741306 Eh

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