GENERAL INFO

Title: SP_TSAB13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484605
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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 H26 1.084454
C1 C6 1.389363
C1 C2 1.394036
C2 C3 1.384304
C2 C27 1.497792
C3 H7 1.086821
C3 C4 1.399236
C4 C5 1.400477
C4 C10 1.457519
C5 H8 1.084096
C5 C6 1.384830
C6 H9 1.083136
C10 H12 1.337952
C10 H11 1.087981
C10 C25 1.404029
H12 C25 1.298011
H13 C25 1.087869
C14 C25 1.462196
C14 C15 1.398471
C14 C16 1.399508
C15 C17 1.384751
C15 H18 1.085252
C16 C19 1.382726
C16 H20 1.084174
C17 H22 1.083152
C17 C21 1.389834
C19 H23 1.083252
C19 C21 1.392933
C21 H24 1.083953
C27 O28 1.200387
C27 H29 1.107793

Total SCF energy

Value Units
Total Energy -654.79846100460873 Eh
Nuclear Repulsion 917.80485937757362 Eh
Electronic Energy -1572.60332019872453 Eh
One Electron Energy -2687.97290409286279 Eh
Two Electron Energy 1115.36958389413826 Eh
Potential Energy -1306.72888618950742 Eh
Kinetic Energy 651.93042518489870 Eh
Virial Ratio 2.00439929739266

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.993145057 0.626623109 -0.366521949
y 9.794893987 -7.268937820 2.525956167
z -0.722694722 0.423409875 -0.299284846
μ [Debye] 6.532155952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.798461 Eh
Dispersion correction -0.06567687 Eh
Final Single Point Energy -654.86413787 Eh
Nuclear Repulsion 917.80485938 Eh

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