GENERAL INFO

Title: SP_prod4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337853
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H11FNO
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 1.155522
C1 C9 1.399584
N2 C3 1.429339
C3 H5 1.092886
C3 H4 1.092992
C3 C6 1.533863
C6 F19 1.374472
C6 H8 1.093441
C6 H7 1.093559
C9 C11 1.417040
C9 C10 1.409641
C10 C12 1.379343
C10 H13 1.084762
C11 C14 1.371136
C11 H15 1.084525
C12 C16 1.409839
C12 H17 1.082312
C14 C16 1.413116
C14 H18 1.083565
C16 O20 1.322676
O20 C21 1.430176
C21 H22 1.093657
C21 H23 1.087490
C21 H24 1.093703

Total SCF energy

Value Units
Total Energy -617.27873777532670 Eh
Nuclear Repulsion 703.56704324379621 Eh
Electronic Energy -1320.84578301216334 Eh
One Electron Energy -2219.95795257267355 Eh
Two Electron Energy 899.11216956051021 Eh
Potential Energy -1231.70966016954435 Eh
Kinetic Energy 614.43092239421765 Eh
Virial Ratio 2.00463488290923
Dispersion correction -0.006885011 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.27873778 Eh
Final Single Point Energy -617.28562279
Nuclear Repulsion 703.56704324 Eh
Dispersion correction -0.006885011 Eh

Report data Creative Commons License
This HTML file Creative Commons License