GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBN_Ag_frag295 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291995 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C20H23O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C7 | 1.374587 |
| O1 | C3 | 1.296694 |
| O2 | C13 | 1.346607 |
| O2 | H42 | 0.959154 |
| C3 | C8 | 1.485216 |
| C3 | C4 | 1.396319 |
| C4 | C5 | 1.424678 |
| C4 | C12 | 1.417654 |
| C5 | C6 | 1.446784 |
| C5 | C14 | 1.400800 |
| C6 | C13 | 1.417169 |
| C6 | C7 | 1.399913 |
| C7 | C11 | 1.378629 |
| C8 | H24 | 1.090311 |
| C8 | H25 | 1.090290 |
| C8 | H23 | 1.085820 |
| C9 | C10 | 1.503188 |
| C9 | C16 | 1.394269 |
| C9 | C11 | 1.383890 |
| C10 | C15 | 1.534909 |
| C10 | H26 | 1.091678 |
| C10 | H27 | 1.091650 |
| C11 | H28 | 1.081438 |
| C12 | C19 | 1.358351 |
| C12 | H29 | 1.081153 |
| C13 | C16 | 1.380689 |
| C14 | C17 | 1.380943 |
| C14 | H30 | 1.075960 |
| C15 | C18 | 1.524791 |
| C15 | H32 | 1.093101 |
| C15 | H31 | 1.092744 |
| C16 | H33 | 1.084667 |
| C17 | C21 | 1.495228 |
| C17 | C19 | 1.413053 |
| C18 | C20 | 1.527595 |
| C18 | H35 | 1.095856 |
| C18 | H34 | 1.094913 |
| C19 | H36 | 1.082385 |
| C20 | C22 | 1.524446 |
| C20 | H38 | 1.093823 |
| C20 | H37 | 1.092227 |
| C21 | H41 | 1.091415 |
| C21 | H39 | 1.091297 |
| C21 | H40 | 1.087190 |
| C22 | H44 | 1.092766 |
| C22 | H45 | 1.091027 |
| C22 | H43 | 1.089780 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -926.29343805 | Eh |
| Nuclear Repulsion | 1752.69737087 | Eh |
| Electronic Energy | -2678.99080892 | Eh |
| One Electron Energy | -4716.65016867 | Eh |
| Two Electron Energy | 2037.65935976 | Eh |
| Potential Energy | -1847.65605657 | Eh |
| Kinetic Energy | 921.36261852 | Eh |
| Virial Ratio | 2.00535166 | |
| Dispersion correction | -0.019287044 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.49709 | 22.69810 | 2.20100 |
| y | -0.20850 | 0.68432 | 0.47582 |
| z | 9.47785 | -9.71389 | -0.23604 |
| μ [Debye] | 5.75510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -926.29343805 | Eh |
| Final Single Point Energy | -926.32482453 | |
| Nuclear Repulsion | 1752.69737087 | Eh |
| Zero point vibrational energy | 0.38737734 | Eh |
| Dispersion correction | -0.019287044 | Eh |
| Total enthalpy | -925.91547737 | Eh |
| Final Gibbs free energy | -925.98489596 | Eh |
Report data
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