GENERAL INFO

Title: SP_B5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484595
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 1.412379
C1 C6 1.417231
C1 O27 1.318439
C2 C3 1.359548
C2 H7 1.082529
C3 H8 1.084692
C3 C4 1.433857
C4 C11 1.373883
C4 C5 1.431650
C5 C6 1.359724
C5 H9 1.082413
C6 H10 1.084734
C11 H12 1.088636
C11 C26 1.476622
H13 C26 1.092497
H14 C26 1.088153
C15 C17 1.391578
C15 C26 1.528203
C15 C16 1.392393
C16 H19 1.086030
C16 C18 1.387602
C17 H21 1.085327
C17 C20 1.388075
C18 C22 1.389602
C18 H23 1.083771
C20 C22 1.389703
C20 H24 1.083742
C22 H25 1.083767
O27 H28 0.967587

Total SCF energy

Value Units
Total Energy -616.71965856062525 Eh
Nuclear Repulsion 871.10532138494989 Eh
Electronic Energy -1487.82497806906008 Eh
One Electron Energy -2545.08520103436649 Eh
Two Electron Energy 1057.26022296530641 Eh
Potential Energy -1230.71678498580241 Eh
Kinetic Energy 613.99712642517716 Eh
Virial Ratio 2.00443411217785

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.722112609 -0.404530952 0.317581657
y 5.210336080 -7.209606656 -1.999270576
z -1.245255809 0.833074614 -0.412181194
μ [Debye] 5.251033724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.71965856 Eh
Dispersion correction -0.06394743 Eh
Final Single Point Energy -616.78360599 Eh
Nuclear Repulsion 871.10532138 Eh

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