GENERAL INFO

Title: constrB13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484728
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
Calculation type: Geometry optimization Restricted
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 1.086015
C1 C2 1.401956
C1 C6 1.396205
C2 C3 1.373132
C2 C27 1.501994
C3 C4 1.423884
C3 H7 1.086414
C4 C10 1.388069
C4 C5 1.423854
C5 H8 1.082516
C5 C6 1.374728
C6 H9 1.082830
C10 H11 1.089551
C10 C25 1.466856
H12 C25 1.095058
H13 C25 1.088835
C14 C16 1.391925
C14 C25 1.526524
C14 C15 1.392071
C15 H18 1.086060
C15 C17 1.388503
C16 C19 1.387109
C16 H20 1.085081
C17 H22 1.083678
C17 C21 1.389810
C19 H23 1.083655
C19 C21 1.389632
C21 H24 1.083729
C27 H29 1.106241
C27 O28 1.199161

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -654.79595876154815 Eh
Nuclear Repulsion 932.11531417061508 Eh
Electronic Energy -1586.91129579949734 Eh
One Electron Energy -2716.61785195843368 Eh
Two Electron Energy 1129.70655615893634 Eh
Potential Energy -1306.58895878126305 Eh
Kinetic Energy 651.79300001971501 Eh
Virial Ratio 2.00460722766544

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.637205992 0.055355817 0.692561809
y 9.549365778 -9.291306647 0.258059131
z -1.740878362 0.889688428 -0.851189934
μ [Debye] 2.865318590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.79595876 Eh
Dispersion correction -0.06744592 Eh
Final Single Point Energy -654.8641425 Eh
Nuclear Repulsion 932.11531417 Eh

Report data Creative Commons License
This HTML file Creative Commons License