GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 1_heptyne_6_ene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292020
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C7H10
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.324139
C1 H17 1.084941
C1 H16 1.082505
C2 C3 1.499717
C2 H15 1.085186
C3 C6 1.533371
C3 H4 1.095792
C3 H5 1.092612
C6 C9 1.535127
C6 H7 1.092319
C6 H8 1.092093
C9 C12 1.461960
C9 H11 1.093717
C9 H10 1.092475
C12 C13 1.197586
C13 H14 1.063406

Total SCF energy

Value Units
Total Energy -272.68364821 Eh
Nuclear Repulsion 267.32163526 Eh
Electronic Energy -540.00528347 Eh
One Electron Energy -894.92171892 Eh
Two Electron Energy 354.91643545 Eh
Potential Energy -543.91140556 Eh
Kinetic Energy 271.22775735 Eh
Virial Ratio 2.00536778
Dispersion correction -0.004602690 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.29392 -3.31599 -0.02207
y -2.67897 2.29685 -0.38212
z 0.20502 -0.21482 -0.00980
μ [Debye] 0.97321

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.68364821 Eh
Final Single Point Energy -272.69439812
Nuclear Repulsion 267.32163526 Eh
Zero point vibrational energy 0.1481206 Eh
Dispersion correction -0.004602690 Eh
Total enthalpy -272.53712674 Eh
Final Gibbs free energy -272.57857432 Eh

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