GENERAL INFO

Title: SP_ts4-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337631
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 N2 1.195757
C1 C12 1.478271
C1 C3 1.704830
C3 H4 1.094412
C3 H5 1.093097
C3 C19 1.526952
O6 H8 0.961308
O6 H7 0.978203
O9 H10 0.961692
O9 H11 0.961774
C12 H13 1.095664
C12 H14 1.095233
C12 C15 1.530162
C15 H18 1.092019
C15 H17 1.090981
C15 H16 1.093249
C19 H21 1.093582
C19 H20 1.093494
C19 F22 1.373374

Total SCF energy

Value Units
Total Energy -503.13121522820711 Eh
Nuclear Repulsion 460.94138210768352 Eh
Electronic Energy -964.07262374412187 Eh
One Electron Energy -1589.46361403331230 Eh
Two Electron Energy 625.39099028919043 Eh
Potential Energy -1004.04450187724399 Eh
Kinetic Energy 500.91328664903688 Eh
Virial Ratio 2.00442776951278
Dispersion correction -0.006785100 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.13121523 Eh
Final Single Point Energy -503.13800033
Nuclear Repulsion 460.94138211 Eh
Dispersion correction -0.006785100 Eh

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