GENERAL INFO

Title: constrB11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484726
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 1.397016
C1 H26 1.086663
C1 C2 1.399792
C2 C3 1.381728
C2 O27 1.347382
C3 H7 1.084183
C3 C4 1.418893
C4 C5 1.420940
C4 C10 1.390407
C5 C6 1.373477
C5 H8 1.081291
C6 H9 1.082902
C10 H11 1.089452
C10 C25 1.466492
H12 C25 1.094992
H13 C25 1.088658
C14 C16 1.391917
C14 C25 1.526621
C14 C15 1.391935
C15 C17 1.388521
C15 H18 1.085968
C16 H20 1.085064
C16 C19 1.387111
C17 C21 1.389780
C17 H22 1.083695
C19 C21 1.389564
C19 H23 1.083669
C21 H24 1.083745
O27 H28 0.964200

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -616.67929307484246 Eh
Nuclear Repulsion 864.64281990720872 Eh
Electronic Energy -1481.32210151531058 Eh
One Electron Energy -2532.24599796251005 Eh
Two Electron Energy 1050.92389644719947 Eh
Potential Energy -1230.52379275736985 Eh
Kinetic Energy 613.84449968252750 Eh
Virial Ratio 2.00461809691833

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.667629235 -1.131738963 0.535890272
y 4.243315451 -6.090509743 -1.847194291
z -1.235264965 1.003116196 -0.232148768
μ [Debye] 4.924269149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.67929307 Eh
Dispersion correction -0.06362429 Eh
Final Single Point Energy -616.74379216 Eh
Nuclear Repulsion 864.64281991 Eh

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