GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_53 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255102 |
| 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 | 1.538051 |
| C1 | C2 | 1.442130 |
| C1 | O18 | 1.216751 |
| C2 | C3 | 1.448429 |
| C2 | C11 | 1.407192 |
| C3 | C4 | 1.526751 |
| C3 | O16 | 1.229011 |
| C4 | C7 | 1.533028 |
| C4 | C5 | 1.503009 |
| C4 | H10 | 1.102480 |
| C5 | C6 | 1.519100 |
| C5 | O17 | 1.215191 |
| C6 | C21 | 1.573688 |
| C6 | O19 | 1.398971 |
| C7 | C34 | 1.500481 |
| C7 | H9 | 1.090534 |
| C7 | H8 | 1.086900 |
| C11 | C12 | 1.483964 |
| C11 | O15 | 1.291443 |
| C12 | C24 | 1.548518 |
| C12 | H14 | 1.090939 |
| C12 | H13 | 1.088629 |
| O15 | H56 | 1.002904 |
| O19 | H20 | 0.973592 |
| C21 | C45 | 1.509198 |
| C21 | H23 | 1.092217 |
| C21 | H22 | 1.091154 |
| C24 | C30 | 1.524707 |
| C24 | C26 | 1.524331 |
| C24 | H25 | 1.092581 |
| C26 | H27 | 1.092387 |
| C26 | H28 | 1.090696 |
| C26 | H29 | 1.090052 |
| C30 | H32 | 1.092083 |
| C30 | H31 | 1.090831 |
| C30 | H33 | 1.090079 |
| C34 | C36 | 1.333667 |
| C34 | H35 | 1.086567 |
| C36 | C41 | 1.502592 |
| C36 | C37 | 1.501163 |
| C37 | H40 | 1.092983 |
| C37 | H39 | 1.092364 |
| C37 | H38 | 1.086986 |
| C41 | H42 | 1.092821 |
| C41 | H44 | 1.092491 |
| C41 | H43 | 1.089003 |
| C45 | Ag57 | 2.412940 |
| C45 | C47 | 1.357147 |
| C45 | H46 | 1.086217 |
| C47 | C52 | 1.505343 |
| C47 | C48 | 1.500267 |
| C48 | H51 | 1.093014 |
| C48 | H50 | 1.090354 |
| C48 | H49 | 1.088118 |
| C52 | H53 | 1.092644 |
| C52 | H54 | 1.090582 |
| C52 | H55 | 1.088946 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36322033 | Eh |
| Nuclear Repulsion | 2930.80245464 | Eh |
| Electronic Energy | -4272.16567497 | Eh |
| One Electron Energy | -7693.84501514 | Eh |
| Two Electron Energy | 3421.67934017 | Eh |
| Potential Energy | -2587.07943443 | Eh |
| Kinetic Energy | 1245.71621410 | Eh |
| Virial Ratio | 2.07678073 | |
| Dispersion correction | -0.035687220 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.36818 | 181.14102 | 1.77285 |
| y | 128.05527 | -129.07600 | -1.02073 |
| z | 58.42777 | -57.77242 | 0.65535 |
| μ [Debye] | 5.46005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36322033 | Eh |
| Final Single Point Energy | -1341.4090481 | |
| Nuclear Repulsion | 2930.80245464 | Eh |
| Zero point vibrational energy | 0.48150195 | Eh |
| Dispersion correction | -0.035687220 | Eh |
| Total enthalpy | -1340.89630679 | Eh |
| Final Gibbs free energy | -1340.98408093 | Eh |
Report data
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