GENERAL INFO
| Title: | 4c-H_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337152 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H34O6 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H36 | 1.093375 |
| C1 | H37 | 1.095565 |
| C1 | C2 | 1.508258 |
| C1 | H35 | 1.098039 |
| C2 | C9 | 1.394703 |
| C2 | C3 | 1.409368 |
| C3 | C4 | 1.406864 |
| C3 | C10 | 1.533585 |
| C4 | C6 | 1.397265 |
| C4 | C5 | 1.507178 |
| C5 | H38 | 1.095498 |
| C5 | H40 | 1.094521 |
| C5 | H39 | 1.092717 |
| C6 | C7 | 1.390800 |
| C6 | H41 | 1.089090 |
| C7 | C9 | 1.390760 |
| C7 | C8 | 1.505300 |
| C8 | H44 | 1.097308 |
| C8 | H42 | 1.094373 |
| C8 | H43 | 1.094690 |
| C9 | H45 | 1.088969 |
| C10 | C23 | 1.522128 |
| C10 | C11 | 1.522743 |
| C10 | H46 | 1.093979 |
| C11 | C12 | 1.397172 |
| C11 | C16 | 1.407675 |
| C12 | O21 | 1.363472 |
| C12 | C13 | 1.402562 |
| C13 | H47 | 1.079750 |
| C13 | C14 | 1.390402 |
| C14 | C15 | 1.393116 |
| C14 | O19 | 1.367820 |
| C15 | H48 | 1.081902 |
| C15 | C16 | 1.391217 |
| C16 | O17 | 1.364677 |
| O17 | C18 | 1.421041 |
| C18 | H50 | 1.091560 |
| C18 | H49 | 1.097945 |
| C18 | H51 | 1.098611 |
| O19 | C20 | 1.420892 |
| C20 | H54 | 1.098912 |
| C20 | H53 | 1.091644 |
| C20 | H52 | 1.098933 |
| O21 | C22 | 1.418504 |
| C22 | H56 | 1.098641 |
| C22 | H55 | 1.092103 |
| C22 | H57 | 1.099220 |
| C23 | C24 | 1.397174 |
| C23 | C28 | 1.406610 |
| C24 | O33 | 1.359748 |
| C24 | C25 | 1.402016 |
| C25 | H58 | 1.080207 |
| C25 | C26 | 1.390458 |
| C26 | C27 | 1.393034 |
| C26 | O31 | 1.368512 |
| C27 | C28 | 1.391901 |
| C27 | H59 | 1.081881 |
| C28 | O29 | 1.366487 |
| O29 | C30 | 1.421074 |
| C30 | H62 | 1.098433 |
| C30 | H60 | 1.098179 |
| C30 | H61 | 1.091534 |
| O31 | C32 | 1.420769 |
| C32 | H64 | 1.098872 |
| C32 | H63 | 1.091642 |
| C32 | H65 | 1.098987 |
| O33 | C34 | 1.418694 |
| C34 | H66 | 1.092300 |
| C34 | H67 | 1.099622 |
| C34 | H68 | 1.098204 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1538.41348675 | Eh |
| Nuclear Repulsion | 3896.54592829 | Eh |
| Electronic Energy | -5434.95941503 | Eh |
| One Electron Energy | -9851.75733857 | Eh |
| Two Electron Energy | 4416.79792354 | Eh |
| Potential Energy | -3069.90542574 | Eh |
| Kinetic Energy | 1531.49193900 | Eh |
| Virial Ratio | 2.00451948 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.24469 | -2.46208 | 0.78260 |
| y | 1.21017 | -2.10360 | -0.89344 |
| z | -7.30368 | 7.62547 | 0.32179 |
| μ [Debye] | 3.12781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1538.41348675 | Eh |
| Final Single Point Energy | -1538.41017625 | |
| Nuclear Repulsion | 3896.54592829 | Eh |
| Zero point vibrational energy | 0.56469425 | Eh |
| Total enthalpy | -1537.80868864 | Eh |
| Final Gibbs free energy | -1537.90715988 | Eh |
Report data
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