GENERAL INFO

Title: constrB10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484725
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 H26 1.086469
C1 C2 1.403667
C1 C6 1.398674
C2 C3 1.376918
C2 C27 1.504505
C3 C4 1.425559
C3 H7 1.085444
C4 C10 1.385425
C4 C5 1.422375
C5 H8 1.082014
C5 C6 1.371935
C6 H9 1.082952
C10 H11 1.089463
C10 C25 1.469304
H12 C25 1.094909
H13 C25 1.088838
C14 C15 1.391966
C14 C16 1.391751
C14 C25 1.525773
C15 C17 1.388496
C15 H18 1.086028
C16 C19 1.387347
C16 H20 1.085116
C17 H22 1.083738
C17 C21 1.389832
C19 H23 1.083698
C19 C21 1.389382
C21 H24 1.083757
C27 H30 1.092161
C27 H28 1.089930
C27 H29 1.092169

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -580.77175853624385 Eh
Nuclear Repulsion 860.03448796103464 Eh
Electronic Energy -1440.80627247359530 Eh
One Electron Energy -2472.08027258130869 Eh
Two Electron Energy 1031.27400010771339 Eh
Potential Energy -1158.69603938956971 Eh
Kinetic Energy 577.92428085332574 Eh
Virial Ratio 2.00492707743429

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.954138462 -0.557465027 0.396673436
y -4.643059984 2.767177673 -1.875882312
z 2.231349953 -2.479780751 -0.248430798
μ [Debye] 4.914290274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.77175854 Eh
Dispersion correction -0.06692922 Eh
Final Single Point Energy -580.83946088 Eh
Nuclear Repulsion 860.03448796 Eh

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