GENERAL INFO

Title: constrA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484700
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15
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 C27 1.504925
C1 C6 1.394327
C1 C2 1.395207
C2 C3 1.384984
C2 H7 1.084821
C3 H8 1.085276
C3 C4 1.392145
C4 C11 1.525029
C4 C5 1.391261
C5 H9 1.086166
C5 C6 1.387368
C6 H10 1.084700
C11 H12 1.089002
C11 H13 1.094767
C11 C26 1.466955
H14 C26 1.089442
C15 C16 1.423581
C15 C17 1.423649
C15 C26 1.387958
C16 H19 1.084709
C16 C18 1.374315
C17 H21 1.082303
C17 C20 1.371868
C18 C22 1.396320
C18 H23 1.082714
C20 H24 1.082850
C20 C22 1.400916
C22 H25 1.085120
C27 H28 1.090727
C27 H29 1.091184
C27 H30 1.093616

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -580.77011612326783 Eh
Nuclear Repulsion 858.70959885673210 Eh
Electronic Energy -1439.47973616073045 Eh
One Electron Energy -2469.65060951280111 Eh
Two Electron Energy 1030.17087335207066 Eh
Potential Energy -1158.69221147196095 Eh
Kinetic Energy 577.92209534869323 Eh
Virial Ratio 2.00492803579842

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.654251927 1.892128805 0.237876878
y -6.241575472 8.803778032 2.562202560
z 0.327531736 -0.683015279 -0.355483543
μ [Debye] 6.602726231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.77011612 Eh
Dispersion correction -0.06696311 Eh
Final Single Point Energy -580.83792561 Eh
Nuclear Repulsion 858.70959886 Eh

Report data Creative Commons License
This HTML file Creative Commons License