GENERAL INFO

Title: SP_sm5dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337562
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 H24 1.085922
C1 C6 1.402784
C1 C2 1.402764
C2 H7 1.083717
C2 C3 1.377490
C3 C4 1.431156
C3 H8 1.084886
C4 C5 1.431137
C4 C11 1.362732
C5 H9 1.084824
C5 C6 1.377525
C6 H10 1.083785
C11 C23 1.296453
H12 C23 1.095515
C13 C15 1.402937
C13 C23 1.464971
C13 C14 1.401863
C14 H17 1.086651
C14 C16 1.383510
C15 H19 1.085886
C15 C18 1.382806
C16 H21 1.086025
C16 C20 1.402545
C18 H22 1.083759
C18 C20 1.399103
C20 O25 1.343530
O25 H26 0.962766

Total SCF energy

Value Units
Total Energy -615.05653956477511 Eh
Nuclear Repulsion 817.46144440636817 Eh
Electronic Energy -1432.51801771451665 Eh
One Electron Energy -2437.44976453004801 Eh
Two Electron Energy 1004.93174681553148 Eh
Potential Energy -1227.09931471747518 Eh
Kinetic Energy 612.04277515270007 Eh
Virial Ratio 2.00492410748795
Dispersion correction -0.008119315 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.05653956 Eh
Final Single Point Energy -615.06465888
Nuclear Repulsion 817.46144441 Eh
Dispersion correction -0.008119315 Eh

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