GENERAL INFO
| Title: | 4c+_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330923 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H33O6 |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H35 | 1.096305 |
| C1 | H36 | 1.092943 |
| C1 | C2 | 1.508100 |
| C1 | H37 | 1.094200 |
| C2 | C34 | 1.391887 |
| C2 | C3 | 1.410842 |
| C3 | C4 | 1.472963 |
| C3 | C29 | 1.413243 |
| C4 | C17 | 1.424911 |
| C4 | C5 | 1.424864 |
| C5 | C14 | 1.433529 |
| C5 | C6 | 1.439116 |
| C6 | C9 | 1.379115 |
| C6 | O7 | 1.343444 |
| O7 | C8 | 1.432821 |
| C8 | H39 | 1.090173 |
| C8 | H38 | 1.096170 |
| C8 | H40 | 1.096179 |
| C9 | H41 | 1.081625 |
| C9 | C10 | 1.402439 |
| C10 | O11 | 1.340063 |
| C10 | C13 | 1.398049 |
| O11 | C12 | 1.435661 |
| C12 | H42 | 1.089657 |
| C12 | H43 | 1.096044 |
| C12 | H44 | 1.095820 |
| C13 | C14 | 1.388393 |
| C13 | H45 | 1.079623 |
| C14 | O15 | 1.341156 |
| O15 | C16 | 1.431541 |
| C16 | H47 | 1.090169 |
| C16 | H48 | 1.096229 |
| C16 | H46 | 1.096665 |
| C17 | C26 | 1.433321 |
| C17 | C18 | 1.438899 |
| C18 | O19 | 1.343404 |
| C18 | C21 | 1.379237 |
| O19 | C20 | 1.432791 |
| C20 | H49 | 1.096167 |
| C20 | H50 | 1.090193 |
| C20 | H51 | 1.096208 |
| C21 | H52 | 1.081573 |
| C21 | C22 | 1.402438 |
| C22 | O23 | 1.340035 |
| C22 | C25 | 1.398032 |
| O23 | C24 | 1.435697 |
| C24 | H53 | 1.095809 |
| C24 | H55 | 1.089662 |
| C24 | H54 | 1.096020 |
| C25 | H56 | 1.079680 |
| C25 | C26 | 1.388374 |
| C26 | O27 | 1.341294 |
| O27 | C28 | 1.431409 |
| C28 | H58 | 1.096701 |
| C28 | H59 | 1.096278 |
| C28 | H57 | 1.090178 |
| C29 | C30 | 1.508251 |
| C29 | C31 | 1.389081 |
| C30 | H62 | 1.094206 |
| C30 | H61 | 1.092930 |
| C30 | H60 | 1.096221 |
| C31 | H63 | 1.088484 |
| C31 | C32 | 1.396742 |
| C32 | C34 | 1.393949 |
| C32 | C33 | 1.501242 |
| C33 | H65 | 1.094704 |
| C33 | H66 | 1.092635 |
| C33 | H64 | 1.096703 |
| C34 | H67 | 1.087976 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1537.61518401 | Eh |
| Nuclear Repulsion | 3886.99598159 | Eh |
| Electronic Energy | -5424.61116560 | Eh |
| One Electron Energy | -9802.98881459 | Eh |
| Two Electron Energy | 4378.37764898 | Eh |
| Potential Energy | -3068.35308587 | Eh |
| Kinetic Energy | 1530.73790185 | Eh |
| Virial Ratio | 2.00449279 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.18727 | 2.31848 | 0.13121 |
| y | 9.56171 | -10.10578 | -0.54406 |
| z | -0.09120 | 0.09801 | 0.00681 |
| μ [Debye] | 1.42265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1537.61518401 | Eh |
| Final Single Point Energy | -1537.6134676 | |
| Nuclear Repulsion | 3886.99598159 | Eh |
| Zero point vibrational energy | 0.55394464 | Eh |
| Total enthalpy | -1537.02364625 | Eh |
| Final Gibbs free energy | -1537.11987643 | Eh |
Report data
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