GENERAL INFO

Title: SP_ts2-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337649
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO2
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 C3 1.695169
C1 N2 1.197731
C1 C12 1.475642
C3 H5 1.092263
C3 H4 1.094683
C3 C19 1.510415
O6 H8 0.961448
O6 H7 0.974206
O9 H10 0.962690
O9 H11 0.963643
C12 C15 1.541604
C12 H14 1.097962
C12 H13 1.091392
C15 H17 1.091436
C15 F18 1.379636
C15 H16 1.092943
C19 H21 1.091602
C19 H22 1.094959
C19 H20 1.091711

Total SCF energy

Value Units
Total Energy -503.13392049895123 Eh
Nuclear Repulsion 481.74919834860316 Eh
Electronic Energy -984.88309127434081 Eh
One Electron Energy -1631.16370872095104 Eh
Two Electron Energy 646.28061744661022 Eh
Potential Energy -1004.05257534151599 Eh
Kinetic Energy 500.91865484256476 Eh
Virial Ratio 2.00442240598343
Dispersion correction -0.007977723 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.1339205 Eh
Final Single Point Energy -503.14189822
Nuclear Repulsion 481.74919835 Eh
Dispersion correction -0.007977723 Eh

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