GENERAL INFO

Title: SP_sm17dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337568
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 H23 1.085937
C1 C2 1.402528
C1 C6 1.402504
C2 C3 1.377849
C2 H7 1.083828
C3 H8 1.084806
C3 C4 1.430523
C4 C5 1.430567
C4 C11 1.363591
C5 H9 1.084901
C5 C6 1.377785
C6 H10 1.083730
C11 C22 1.296742
H12 C22 1.095473
C13 C15 1.391939
C13 C22 1.464656
C13 C14 1.409187
C14 C16 1.385186
C14 H17 1.083903
C15 H19 1.086087
C15 C18 1.391566
C16 C20 1.423237
C16 O24 1.341860
C18 C20 1.394308
C18 H21 1.082793
C20 O25 1.335062
O24 C26 1.416677
O25 C30 1.420168
C26 H27 1.096392
C26 H29 1.088522
C26 H28 1.096415
C30 H31 1.095427
C30 H33 1.088324
C30 H32 1.095431

Total SCF energy

Value Units
Total Energy -768.89354595176712 Eh
Nuclear Repulsion 1150.26448435922043 Eh
Electronic Energy -1919.15807512833862 Eh
One Electron Energy -3307.95110432677075 Eh
Two Electron Energy 1388.79302919843212 Eh
Potential Energy -1534.04861166701085 Eh
Kinetic Energy 765.15506571524372 Eh
Virial Ratio 2.00488591189425
Dispersion correction -0.011059062 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -768.89354595 Eh
Final Single Point Energy -768.90460501
Nuclear Repulsion 1150.26448436 Eh
Dispersion correction -0.011059062 Eh

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