GENERAL INFO

Title: SP_sm4-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337751
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H12F2NO2
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 1.505726
C1 C12 1.500531
C1 N2 1.280425
N2 O3 1.524731
O3 H4 1.061175
O3 H5 0.971978
C6 H7 1.095594
C6 C19 1.533558
C6 H8 1.091997
O9 H10 0.964198
O9 H11 0.964170
C12 C15 1.537425
C12 H14 1.091117
C12 H13 1.092457
C15 H16 1.093963
C15 H17 1.093857
C15 F18 1.377101
C19 F22 1.377597
C19 H21 1.094117
C19 H20 1.094696

Total SCF energy

Value Units
Total Energy -602.40401422301022 Eh
Nuclear Repulsion 572.66082210665263 Eh
Electronic Energy -1175.06483387325216 Eh
One Electron Energy -1950.16658752209560 Eh
Two Electron Energy 775.10175364884356 Eh
Potential Energy -1202.29804774563354 Eh
Kinetic Energy 599.89403352262332 Eh
Virial Ratio 2.00418404011397
Dispersion correction -0.007694376 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -602.40401422 Eh
Final Single Point Energy -602.4117086
Nuclear Repulsion 572.66082211 Eh
Dispersion correction -0.007694376 Eh

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