GENERAL INFO

Title: SP_A13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484556
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 C2 1.394250
C1 C6 1.385992
C1 H26 1.083962
C2 C3 1.387296
C2 C27 1.495560
C3 H7 1.086876
C3 C4 1.392981
C4 C5 1.392849
C4 C10 1.534840
C5 C6 1.389685
C5 H8 1.085576
C6 H9 1.083441
C10 H12 1.090848
C10 C25 1.467757
C10 H11 1.086881
H13 C25 1.088756
C14 C15 1.421753
C14 C25 1.391366
C14 C16 1.422247
C15 C17 1.375236
C15 H18 1.084734
C16 H20 1.082525
C16 C19 1.372051
C17 H22 1.082729
C17 C21 1.395500
C19 H23 1.082879
C19 C21 1.400995
C21 H24 1.085029
C27 H29 1.108344
C27 O28 1.201428

Total SCF energy

Value Units
Total Energy -654.82165855808876 Eh
Nuclear Repulsion 948.09958031485803 Eh
Electronic Energy -1602.92124187234344 Eh
One Electron Energy -2748.76109882108358 Eh
Two Electron Energy 1145.83985694874013 Eh
Potential Energy -1306.78101699032959 Eh
Kinetic Energy 651.95935843224083 Eh
Virial Ratio 2.00439030453176

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.240523563 0.406896290 0.647419853
y 8.344343371 -4.238519241 4.105824130
z 1.809752706 -1.255628373 0.554124333
μ [Debye] 10.658592211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.82165856 Eh
Dispersion correction -0.06824 Eh
Final Single Point Energy -654.88989856 Eh
Nuclear Repulsion 948.09958031 Eh

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