GENERAL INFO
| Title: | 4c-H_DCM_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337155 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H34O6 |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H37 | 1.092586 |
| C1 | H36 | 1.094276 |
| C1 | H35 | 1.095764 |
| C1 | C2 | 1.507081 |
| C2 | C9 | 1.400443 |
| C2 | C3 | 1.406827 |
| C3 | C4 | 1.413127 |
| C3 | C10 | 1.533611 |
| C4 | C6 | 1.394872 |
| C4 | C5 | 1.509073 |
| C5 | H39 | 1.093140 |
| C5 | H38 | 1.098224 |
| C5 | H40 | 1.095589 |
| C6 | H41 | 1.089198 |
| C6 | C7 | 1.393626 |
| C7 | C8 | 1.505606 |
| C7 | C9 | 1.390968 |
| C8 | H43 | 1.093680 |
| C8 | H42 | 1.095827 |
| C8 | H44 | 1.096663 |
| C9 | H45 | 1.089000 |
| C10 | C23 | 1.524219 |
| C10 | H46 | 1.093515 |
| C10 | C11 | 1.522224 |
| C11 | C16 | 1.400097 |
| C11 | C12 | 1.407675 |
| C12 | O21 | 1.366992 |
| C12 | C13 | 1.393483 |
| C13 | C14 | 1.394496 |
| C13 | H47 | 1.082436 |
| C14 | O19 | 1.367270 |
| C14 | C15 | 1.391666 |
| C15 | C16 | 1.402193 |
| C15 | H48 | 1.079968 |
| C16 | O17 | 1.359104 |
| O17 | C18 | 1.427163 |
| C18 | H51 | 1.091837 |
| C18 | H50 | 1.097398 |
| C18 | H49 | 1.097658 |
| O19 | C20 | 1.430666 |
| C20 | H52 | 1.097274 |
| C20 | H54 | 1.091083 |
| C20 | H53 | 1.097326 |
| O21 | C22 | 1.430024 |
| C22 | H55 | 1.097008 |
| C22 | H57 | 1.096951 |
| C22 | H56 | 1.091185 |
| C23 | C28 | 1.409747 |
| C23 | C24 | 1.400815 |
| C24 | C25 | 1.402951 |
| C24 | O33 | 1.361689 |
| C25 | C26 | 1.391096 |
| C25 | H58 | 1.079907 |
| C26 | O31 | 1.366538 |
| C26 | C27 | 1.394770 |
| C27 | H59 | 1.082439 |
| C27 | C28 | 1.392438 |
| C28 | O29 | 1.365726 |
| O29 | C30 | 1.429933 |
| C30 | H62 | 1.096976 |
| C30 | H60 | 1.096930 |
| C30 | H61 | 1.091166 |
| O31 | C32 | 1.430900 |
| C32 | H63 | 1.097260 |
| C32 | H65 | 1.091027 |
| C32 | H64 | 1.097231 |
| O33 | C34 | 1.427979 |
| C34 | H68 | 1.097306 |
| C34 | H66 | 1.091773 |
| C34 | H67 | 1.097462 |
Solvation input
| CPCM Dielectric | -0.02872403Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1538.43696456 | Eh |
| Nuclear Repulsion | 3889.17512863 | Eh |
| Electronic Energy | -5427.61209318 | Eh |
| One Electron Energy | -9839.46173693 | Eh |
| Two Electron Energy | 4411.84964375 | Eh |
| Potential Energy | -3069.85079935 | Eh |
| Kinetic Energy | 1531.41383479 | Eh |
| Virial Ratio | 2.00458604 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.61812 | 2.80905 | 0.19093 |
| y | 5.04883 | -6.18365 | -1.13482 |
| z | 5.53408 | -4.07255 | 1.46153 |
| μ [Debye] | 4.72825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1538.43696456 | Eh |
| Final Single Point Energy | -1538.43353272 | |
| CPCM Dielectric | -0.02872403 | Eh |
| Nuclear Repulsion | 3889.17512863 | Eh |
| Zero point vibrational energy | 0.56365007 | Eh |
| Total enthalpy | -1537.83396724 | Eh |
| Final Gibbs free energy | -1537.9300185 | Eh |
Report data
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