GENERAL INFO

Title: SP_ts5dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337543
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11O
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 C2 1.404247
C1 O25 1.337184
C1 C6 1.403121
C2 H7 1.083553
C2 C3 1.378174
C3 H8 1.084958
C3 C4 1.408186
C4 C11 1.429117
C4 C5 1.404710
C5 H9 1.084697
C5 C6 1.382419
C6 H10 1.085574
C11 H12 1.255456
C11 C24 1.244691
H12 C24 1.338644
C13 C14 1.406201
C13 C24 1.424579
C13 C15 1.406360
C14 C16 1.386462
C14 H17 1.084855
C15 C18 1.386788
C15 H19 1.084711
C16 C20 1.396062
C16 H21 1.083985
C18 H22 1.084024
C18 C20 1.395848
C20 H23 1.084956
O25 H26 0.963588

Total SCF energy

Value Units
Total Energy -615.03328369589121 Eh
Nuclear Repulsion 805.34764115835605 Eh
Electronic Energy -1420.38094517759032 Eh
One Electron Energy -2412.85927550340966 Eh
Two Electron Energy 992.47833032581934 Eh
Potential Energy -1227.04249647741381 Eh
Kinetic Energy 612.00921278152271 Eh
Virial Ratio 2.00494121796080
Dispersion correction -0.007818289 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.0332837 Eh
Final Single Point Energy -615.04110199
Nuclear Repulsion 805.34764116 Eh
Dispersion correction -0.007818289 Eh

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