GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255142 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.539819 |
| C1 | C2 | 1.440559 |
| C1 | O18 | 1.217210 |
| C2 | C3 | 1.451212 |
| C2 | C11 | 1.408772 |
| C3 | C4 | 1.523086 |
| C3 | O16 | 1.230081 |
| C4 | C7 | 1.551917 |
| C4 | C5 | 1.503627 |
| C4 | H10 | 1.098774 |
| C5 | C6 | 1.514279 |
| C5 | O17 | 1.214976 |
| C6 | C21 | 1.560360 |
| C6 | O19 | 1.398049 |
| C7 | C34 | 1.503043 |
| C7 | H8 | 1.092329 |
| C7 | H9 | 1.088385 |
| C11 | C12 | 1.486537 |
| C11 | O15 | 1.289449 |
| C12 | C24 | 1.546602 |
| C12 | H13 | 1.090591 |
| C12 | H14 | 1.087453 |
| O15 | H56 | 1.006072 |
| O19 | H20 | 0.975099 |
| C21 | C45 | 1.510153 |
| C21 | H22 | 1.091869 |
| C21 | H23 | 1.089783 |
| C24 | C26 | 1.525167 |
| C24 | C30 | 1.524327 |
| C24 | H25 | 1.093777 |
| C26 | H27 | 1.091805 |
| C26 | H28 | 1.091643 |
| C26 | H29 | 1.090225 |
| C30 | H31 | 1.092082 |
| C30 | H33 | 1.090548 |
| C30 | H32 | 1.090267 |
| C34 | C36 | 1.331923 |
| C34 | H35 | 1.082949 |
| C36 | C37 | 1.501888 |
| C36 | C41 | 1.501192 |
| C37 | H38 | 1.092596 |
| C37 | H39 | 1.092402 |
| C37 | H40 | 1.088535 |
| C41 | H43 | 1.092557 |
| C41 | H44 | 1.092524 |
| C41 | H42 | 1.088500 |
| C45 | C47 | 1.356678 |
| C45 | H46 | 1.087638 |
| C47 | C52 | 1.506096 |
| C47 | C48 | 1.502997 |
| C48 | H49 | 1.092930 |
| C48 | H50 | 1.090187 |
| C48 | H51 | 1.086853 |
| C52 | H54 | 1.092644 |
| C52 | H53 | 1.090562 |
| C52 | H55 | 1.089090 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36207334 | Eh |
| Nuclear Repulsion | 2884.29504608 | Eh |
| Electronic Energy | -4225.65711942 | Eh |
| One Electron Energy | -7600.97375673 | Eh |
| Two Electron Energy | 3375.31663731 | Eh |
| Potential Energy | -2587.09130450 | Eh |
| Kinetic Energy | 1245.72923117 | Eh |
| Virial Ratio | 2.07676856 | |
| Dispersion correction | -0.033143667 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 203.19891 | -204.59833 | -1.39942 |
| y | -110.65850 | 112.66852 | 2.01002 |
| z | 46.51020 | -45.87924 | 0.63096 |
| μ [Debye] | 6.42862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36207334 | Eh |
| Final Single Point Energy | -1341.40508024 | |
| Nuclear Repulsion | 2884.29504608 | Eh |
| Zero point vibrational energy | 0.48098106 | Eh |
| Dispersion correction | -0.033143667 | Eh |
| Total enthalpy | -1340.89348316 | Eh |
| Final Gibbs free energy | -1340.98037151 | Eh |
Report data
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