GENERAL INFO

Title: SP_B16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484583
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O2
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 1.403630
C1 C6 1.432723
C1 O26 1.310806
C2 C3 1.363692
C2 H7 1.082498
C3 H8 1.084202
C3 C4 1.430673
C4 C10 1.371881
C4 C5 1.436059
C5 C6 1.355360
C5 H9 1.083324
C6 O28 1.356404
C10 H11 1.088127
C10 C25 1.478164
H12 C25 1.092860
H13 C25 1.088659
C14 C16 1.391223
C14 C25 1.526863
C14 C15 1.392564
C15 C17 1.387593
C15 H18 1.086110
C16 C19 1.388349
C16 H20 1.085263
C17 C21 1.389615
C17 H22 1.083812
C19 H23 1.083779
C19 C21 1.389504
C21 H24 1.083769
O26 H27 0.972708
O28 H29 0.963736

Total SCF energy

Value Units
Total Energy -691.98689695251164 Eh
Nuclear Repulsion 986.46505272726802 Eh
Electronic Energy -1678.45195065991379 Eh
One Electron Energy -2877.68217750960321 Eh
Two Electron Energy 1199.23022684968942 Eh
Potential Energy -1380.98892337900088 Eh
Kinetic Energy 689.00202642648912 Eh
Virial Ratio 2.00433216509029

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.629768054 -0.425047568 0.204720486
y 8.791034279 -10.117106204 -1.326071925
z -1.355493316 0.708828304 -0.646665012
μ [Debye] 3.785959157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.98689695 Eh
Dispersion correction -0.06630461 Eh
Final Single Point Energy -692.05320156 Eh
Nuclear Repulsion 986.46505273 Eh

Report data Creative Commons License
This HTML file Creative Commons License