GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 1_heptyne |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292019 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C7H12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.524691 |
| C1 | H2 | 1.092543 |
| C1 | H3 | 1.091065 |
| C1 | H4 | 1.090620 |
| C5 | C8 | 1.527128 |
| C5 | H6 | 1.094493 |
| C5 | H7 | 1.092849 |
| C8 | C11 | 1.524050 |
| C8 | H10 | 1.096020 |
| C8 | H9 | 1.093061 |
| C11 | C14 | 1.533086 |
| C11 | H13 | 1.093738 |
| C11 | H12 | 1.092259 |
| C14 | C17 | 1.461664 |
| C14 | H16 | 1.093547 |
| C14 | H15 | 1.092138 |
| C17 | C18 | 1.197758 |
| C18 | H19 | 1.063401 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -273.92596377 | Eh |
| Nuclear Repulsion | 280.42498870 | Eh |
| Electronic Energy | -554.35095247 | Eh |
| One Electron Energy | -922.44362135 | Eh |
| Two Electron Energy | 368.09266889 | Eh |
| Potential Energy | -546.26537055 | Eh |
| Kinetic Energy | 272.33940678 | Eh |
| Virial Ratio | 2.00582566 | |
| Dispersion correction | -0.005093277 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.75767 | -8.49452 | 0.26315 |
| y | 0.91521 | -0.76942 | 0.14579 |
| z | 0.07941 | -0.06393 | 0.01548 |
| μ [Debye] | 0.76568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -273.92596377 | Eh |
| Final Single Point Energy | -273.93554055 | |
| Nuclear Repulsion | 280.4249887 | Eh |
| Zero point vibrational energy | 0.1717671 | Eh |
| Dispersion correction | -0.005093277 | Eh |
| Total enthalpy | -273.75412876 | Eh |
| Final Gibbs free energy | -273.79650843 | Eh |
Report data
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