GENERAL INFO

Title: constrA12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484703
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H17
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 1.482826
C1 C6 1.395996
C1 C2 1.398012
C2 C3 1.383269
C2 H7 1.084004
C3 H8 1.085338
C3 C4 1.392995
C4 C11 1.523760
C4 C5 1.391332
C5 C6 1.386423
C5 H9 1.086206
C6 H10 1.084491
C11 H12 1.089055
C11 C26 1.466423
C11 H13 1.094905
H14 C26 1.089402
C15 C16 1.423190
C15 C17 1.423251
C15 C26 1.388664
C16 H19 1.084700
C16 C18 1.374434
C17 H21 1.082287
C17 C20 1.372055
C18 C22 1.396215
C18 H23 1.082720
C20 H24 1.082852
C20 C22 1.400692
C22 H25 1.085098
C27 C28 1.510891
C27 H30 1.083516
C27 C29 1.510963
C28 H31 1.083329
C28 H32 1.082447
C28 C29 1.492598
C29 H33 1.082395
C29 H34 1.083304

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -658.21479981411710 Eh
Nuclear Repulsion 1038.05430225562191 Eh
Electronic Energy -1696.26913293002644 Eh
One Electron Energy -2929.65760485525607 Eh
Two Electron Energy 1233.38847192522962 Eh
Potential Energy -1313.17907440833187 Eh
Kinetic Energy 654.96427459421488 Eh
Virial Ratio 2.00496290461326

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.508168688 0.650280578 0.142111891
y -8.102382783 11.726882962 3.624500179
z -0.616726210 0.303423589 -0.313302621
μ [Debye] 9.254154153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -658.21479981 Eh
Dispersion correction -0.07624959 Eh
Final Single Point Energy -658.29195471 Eh
Nuclear Repulsion 1038.05430226 Eh

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