GENERAL INFO

Title: SP_constrB16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484657
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 1.404288
C1 C6 1.433326
C1 O26 1.309913
C2 C3 1.362956
C2 H7 1.082491
C3 H8 1.084220
C3 C4 1.432011
C4 C10 1.370302
C4 C5 1.437076
C5 C6 1.354888
C5 H9 1.083260
C6 O28 1.356141
C10 C25 1.478255
C10 H11 1.088388
H12 C25 1.094284
H13 C25 1.089568
C14 C25 1.523478
C14 C16 1.391203
C14 C15 1.392076
C15 C17 1.388198
C15 H18 1.086259
C16 H20 1.085203
C16 C19 1.388155
C17 H22 1.083859
C17 C21 1.390072
C19 H23 1.083781
C19 C21 1.388721
C21 H24 1.083765
O26 H27 0.972931
O28 H29 0.963797

Total SCF energy

Value Units
Total Energy -691.98695809551498 Eh
Nuclear Repulsion 981.37574100919562 Eh
Electronic Energy -1673.36270306024767 Eh
One Electron Energy -2867.53460060575981 Eh
Two Electron Energy 1194.17189754551214 Eh
Potential Energy -1380.98949973773460 Eh
Kinetic Energy 689.00254164221951 Eh
Virial Ratio 2.00433150282172

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.752889271 -0.496256629 0.256632642
y 8.972882617 -10.462003864 -1.489121247
z -1.140211566 0.537418753 -0.602792813
μ [Debye] 4.135171459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.9869581 Eh
Dispersion correction -0.06596667 Eh
Final Single Point Energy -692.05292477 Eh
Nuclear Repulsion 981.37574101 Eh

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