GENERAL INFO

Title: constrA13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484704
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 C6 1.386214
C1 H26 1.083869
C1 C2 1.392644
C2 C3 1.387796
C2 C27 1.494767
C3 H7 1.086709
C3 C4 1.391421
C4 C5 1.391641
C4 C10 1.525787
C5 H8 1.086118
C5 C6 1.391129
C6 H9 1.083562
C10 H11 1.088785
C10 H12 1.094994
C10 C25 1.470609
H13 C25 1.089513
C14 C15 1.425596
C14 C25 1.384862
C14 C16 1.425532
C15 H18 1.084742
C15 C17 1.373556
C16 H20 1.082353
C16 C19 1.370902
C17 H22 1.082702
C17 C21 1.396820
C19 C21 1.401790
C19 H23 1.082834
C21 H24 1.085207
C27 H29 1.108511
C27 O28 1.201739

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -654.79923550014166 Eh
Nuclear Repulsion 931.98921106543685 Eh
Electronic Energy -1586.78846985536165 Eh
One Electron Energy -2716.77760627807811 Eh
Two Electron Energy 1129.98913642271646 Eh
Potential Energy -1306.59570129938174 Eh
Kinetic Energy 651.79646579924008 Eh
Virial Ratio 2.00460691313694

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.331679789 0.289540870 0.621220659
y 8.847124026 -4.022796486 4.824327540
z 1.429778978 -1.151857488 0.277921489
μ [Debye] 12.383876628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.7992355 Eh
Dispersion correction -0.06741121 Eh
Final Single Point Energy -654.86750057 Eh
Nuclear Repulsion 931.98921107 Eh

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