GENERAL INFO
| Title: | 4b+_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330935 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C25H27O6 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.086444 |
| C1 | C2 | 1.403008 |
| C1 | C31 | 1.385586 |
| C2 | C28 | 1.402977 |
| C2 | C3 | 1.463129 |
| C3 | C4 | 1.426053 |
| C3 | C16 | 1.427448 |
| C4 | C13 | 1.438389 |
| C4 | C5 | 1.433456 |
| C5 | O6 | 1.342610 |
| C5 | C8 | 1.387629 |
| O6 | C7 | 1.431929 |
| C7 | H34 | 1.090136 |
| C7 | H35 | 1.096357 |
| C7 | H33 | 1.096410 |
| C8 | H36 | 1.079492 |
| C8 | C9 | 1.400508 |
| C9 | C12 | 1.400461 |
| C9 | O10 | 1.340013 |
| O10 | C11 | 1.435378 |
| C11 | H38 | 1.095973 |
| C11 | H37 | 1.095942 |
| C11 | H39 | 1.089657 |
| C12 | H40 | 1.081662 |
| C12 | C13 | 1.380105 |
| C13 | O14 | 1.341743 |
| O14 | C15 | 1.432889 |
| C15 | H43 | 1.096194 |
| C15 | H42 | 1.089980 |
| C15 | H41 | 1.096180 |
| C16 | C17 | 1.432453 |
| C16 | C25 | 1.437497 |
| C17 | C20 | 1.388628 |
| C17 | O18 | 1.341765 |
| O18 | C19 | 1.431825 |
| C19 | H45 | 1.096326 |
| C19 | H44 | 1.090048 |
| C19 | H46 | 1.096517 |
| C20 | H47 | 1.079749 |
| C20 | C21 | 1.398100 |
| C21 | C24 | 1.402775 |
| C21 | O22 | 1.340301 |
| O22 | C23 | 1.435520 |
| C23 | H48 | 1.096063 |
| C23 | H49 | 1.089642 |
| C23 | H50 | 1.095827 |
| C24 | C25 | 1.379624 |
| C24 | H51 | 1.081593 |
| C25 | O26 | 1.343569 |
| O26 | C27 | 1.432967 |
| C27 | H54 | 1.090163 |
| C27 | H52 | 1.096084 |
| C27 | H53 | 1.096232 |
| C28 | H55 | 1.086484 |
| C28 | C29 | 1.385337 |
| C29 | C30 | 1.394522 |
| C29 | H56 | 1.085844 |
| C30 | C31 | 1.394295 |
| C30 | H57 | 1.085969 |
| C31 | H58 | 1.085888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.70378407 | Eh |
| Nuclear Repulsion | 3253.31093191 | Eh |
| Electronic Energy | -4673.01471598 | Eh |
| One Electron Energy | -8381.44957689 | Eh |
| Two Electron Energy | 3708.43486091 | Eh |
| Potential Energy | -2833.17079851 | Eh |
| Kinetic Energy | 1413.46701444 | Eh |
| Virial Ratio | 2.00441239 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.89483 | -3.17621 | 0.71862 |
| y | -4.19739 | 3.47879 | -0.71860 |
| z | -2.37092 | 1.92779 | -0.44313 |
| μ [Debye] | 2.81805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.70378407 | Eh |
| Final Single Point Energy | -1419.70100584 | |
| Nuclear Repulsion | 3253.31093191 | Eh |
| Zero point vibrational energy | 0.47227119 | Eh |
| Total enthalpy | -1419.19722599 | Eh |
| Final Gibbs free energy | -1419.28503751 | Eh |
Report data
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