GENERAL INFO

Title: SP_ts17dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337549
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15O2
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 O24 1.328002
C1 C6 1.395474
C1 C2 1.429750
C2 C3 1.381432
C2 O25 1.338457
C3 H7 1.083048
C3 C4 1.414353
C4 C10 1.428215
C4 C5 1.394682
C5 H8 1.084200
C5 C6 1.390312
C6 H9 1.082277
C10 H11 1.247898
C10 C23 1.245912
H11 C23 1.349503
C12 C14 1.406698
C12 C23 1.423624
C12 C13 1.406452
C13 C15 1.386499
C13 H16 1.084865
C14 H18 1.084719
C14 C17 1.386548
C15 H20 1.084033
C15 C19 1.396170
C17 H21 1.084029
C17 C19 1.396000
C19 H22 1.084974
O24 C26 1.423915
O25 C30 1.418205
C26 H29 1.087978
C26 H27 1.094696
C26 H28 1.094721
C30 H31 1.096184
C30 H33 1.088391
C30 H32 1.096168

Total SCF energy

Value Units
Total Energy -768.87167206849097 Eh
Nuclear Repulsion 1138.00591596348704 Eh
Electronic Energy -1906.87761406673303 Eh
One Electron Energy -3282.83815473039931 Eh
Two Electron Energy 1375.96054066366628 Eh
Potential Energy -1533.99495414901548 Eh
Kinetic Energy 765.12328208052440 Eh
Virial Ratio 2.00489906669390
Dispersion correction -0.010751979 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -768.87167207 Eh
Final Single Point Energy -768.88242405
Nuclear Repulsion 1138.00591596 Eh
Dispersion correction -0.010751979 Eh

Report data Creative Commons License
This HTML file Creative Commons License