GENERAL INFO

Title: constrA11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484702
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
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 C6 1.386526
C1 H26 1.085406
C1 C2 1.393983
C2 C3 1.392174
C2 O27 1.353769
C3 H7 1.084128
C3 C4 1.387246
C4 C5 1.392394
C4 C10 1.524909
C5 H8 1.084854
C5 C6 1.389299
C6 H9 1.083757
C10 H12 1.095383
C10 H11 1.088724
C10 C25 1.468048
H13 C25 1.089492
C14 C15 1.424183
C14 C25 1.386802
C14 C16 1.424181
C15 H18 1.084718
C15 C17 1.374041
C16 H20 1.082262
C16 C19 1.371627
C17 H22 1.082703
C17 C21 1.396509
C19 C21 1.401067
C19 H23 1.082844
C21 H24 1.085150
O27 H28 0.963539

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -616.68217525451462 Eh
Nuclear Repulsion 862.50642365668807 Eh
Electronic Energy -1479.18862552074143 Eh
One Electron Energy -2528.28841775361707 Eh
Two Electron Energy 1049.09979223287564 Eh
Potential Energy -1230.52819828215934 Eh
Kinetic Energy 613.84602302764483 Eh
Virial Ratio 2.00462029909859

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.942538005 0.982597898 0.040059893
y 3.830246648 -1.208932461 2.621314188
z 0.484212516 -0.744460143 -0.260247627
μ [Debye] 6.696381999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.68217525 Eh
Dispersion correction -0.0635742 Eh
Final Single Point Energy -616.74659544 Eh
Nuclear Repulsion 862.50642366 Eh

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