GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_34 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255106 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.539682 |
| C1 | C2 | 1.438873 |
| C1 | O18 | 1.231166 |
| C2 | C3 | 1.458769 |
| C2 | C11 | 1.420666 |
| C3 | C4 | 1.513063 |
| C3 | O16 | 1.232151 |
| C4 | C7 | 1.564477 |
| C4 | C5 | 1.494711 |
| C4 | H10 | 1.091909 |
| C5 | C6 | 1.524294 |
| C5 | O17 | 1.204915 |
| C6 | C21 | 1.560123 |
| C6 | O19 | 1.399254 |
| C7 | C34 | 1.501070 |
| C7 | H8 | 1.091517 |
| C7 | H9 | 1.090250 |
| C11 | C12 | 1.486108 |
| C11 | O15 | 1.284356 |
| C12 | C24 | 1.547690 |
| C12 | H14 | 1.090817 |
| C12 | H13 | 1.087662 |
| O15 | H56 | 1.019669 |
| O18 | Ag57 | 2.320148 |
| O19 | H20 | 0.971388 |
| C21 | C45 | 1.513237 |
| C21 | H22 | 1.091328 |
| C21 | H23 | 1.089226 |
| C24 | C30 | 1.524921 |
| C24 | C26 | 1.524374 |
| C24 | H25 | 1.092409 |
| C26 | H27 | 1.092275 |
| C26 | H28 | 1.091358 |
| C26 | H29 | 1.089984 |
| C30 | H31 | 1.091980 |
| C30 | H33 | 1.090761 |
| C30 | H32 | 1.089983 |
| C34 | C36 | 1.331718 |
| C34 | H35 | 1.083246 |
| C36 | C37 | 1.501248 |
| C36 | C41 | 1.500509 |
| C37 | H39 | 1.092454 |
| C37 | H40 | 1.092171 |
| C37 | H38 | 1.088504 |
| C41 | H44 | 1.092438 |
| C41 | H42 | 1.092385 |
| C41 | H43 | 1.088486 |
| C45 | C47 | 1.352726 |
| C45 | H46 | 1.086618 |
| C47 | C52 | 1.505458 |
| C47 | C48 | 1.501387 |
| C48 | H51 | 1.092440 |
| C48 | H49 | 1.090815 |
| C48 | H50 | 1.087565 |
| C52 | H53 | 1.092470 |
| C52 | H55 | 1.090958 |
| C52 | H54 | 1.089140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36030436 | Eh |
| Nuclear Repulsion | 2913.51542445 | Eh |
| Electronic Energy | -4254.87572881 | Eh |
| One Electron Energy | -7659.17713166 | Eh |
| Two Electron Energy | 3404.30140285 | Eh |
| Potential Energy | -2587.08800847 | Eh |
| Kinetic Energy | 1245.72770411 | Eh |
| Virial Ratio | 2.07676846 | |
| Dispersion correction | -0.034463599 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 207.39250 | -209.21752 | -1.82501 |
| y | 104.46958 | -105.64930 | -1.17972 |
| z | 44.82522 | -43.88729 | 0.93793 |
| μ [Debye] | 6.01613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36030436 | Eh |
| Final Single Point Energy | -1341.40523841 | |
| Nuclear Repulsion | 2913.51542445 | Eh |
| Zero point vibrational energy | 0.4808618 | Eh |
| Dispersion correction | -0.034463599 | Eh |
| Total enthalpy | -1340.89277085 | Eh |
| Final Gibbs free energy | -1340.98197693 | Eh |
Report data
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