GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_79 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255088 |
| Program: | Orca 5.0.2 - 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 | 1.541703 |
| C1 | C2 | 1.459429 |
| C1 | O18 | 1.210943 |
| C2 | C3 | 1.443613 |
| C2 | C11 | 1.399786 |
| C3 | C4 | 1.522340 |
| C3 | O16 | 1.232595 |
| C4 | C7 | 1.530289 |
| C4 | C5 | 1.516630 |
| C4 | H10 | 1.100712 |
| C5 | C6 | 1.526876 |
| C5 | O17 | 1.205866 |
| C6 | C21 | 1.558843 |
| C6 | O19 | 1.385143 |
| C7 | C34 | 1.507345 |
| C7 | H9 | 1.091791 |
| C7 | H8 | 1.086466 |
| C11 | C12 | 1.487524 |
| C11 | O15 | 1.295971 |
| C12 | C24 | 1.545586 |
| C12 | H13 | 1.090561 |
| C12 | H14 | 1.087698 |
| O15 | H56 | 0.997319 |
| O19 | H20 | 0.968257 |
| C21 | C45 | 1.507287 |
| C21 | H23 | 1.094650 |
| C21 | H22 | 1.091159 |
| C24 | C26 | 1.525364 |
| C24 | C30 | 1.524303 |
| C24 | H25 | 1.093702 |
| C26 | H28 | 1.092435 |
| C26 | H27 | 1.091783 |
| C26 | H29 | 1.090382 |
| C30 | H31 | 1.092065 |
| C30 | H33 | 1.090340 |
| C30 | H32 | 1.090287 |
| C34 | Ag57 | 2.355167 |
| C34 | C36 | 1.366067 |
| C34 | H35 | 1.088094 |
| C36 | Ag57 | 2.396968 |
| C36 | C41 | 1.508949 |
| C36 | C37 | 1.505542 |
| C37 | H38 | 1.093005 |
| C37 | H39 | 1.089866 |
| C37 | H40 | 1.087721 |
| C41 | H43 | 1.092880 |
| C41 | H44 | 1.090778 |
| C41 | H42 | 1.089320 |
| C45 | Ag57 | 2.341213 |
| C45 | C47 | 1.362695 |
| C45 | H46 | 1.086923 |
| C47 | Ag57 | 2.442972 |
| C47 | C52 | 1.506758 |
| C47 | C48 | 1.504903 |
| C48 | H50 | 1.093121 |
| C48 | H49 | 1.089935 |
| C48 | H51 | 1.087973 |
| C52 | H53 | 1.092622 |
| C52 | H54 | 1.090804 |
| C52 | H55 | 1.088821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.21160511 | Eh |
| Nuclear Repulsion | 3161.95621099 | Eh |
| Electronic Energy | -4503.16781610 | Eh |
| One Electron Energy | -8151.47307289 | Eh |
| Two Electron Energy | 3648.30525679 | Eh |
| Potential Energy | -2587.43071482 | Eh |
| Kinetic Energy | 1246.21910971 | Eh |
| Virial Ratio | 2.07622455 | |
| Dispersion correction | -0.035397822 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 147.19504 | -149.24698 | -2.05194 |
| y | -48.83556 | 49.57655 | 0.74099 |
| z | 37.37888 | -36.28944 | 1.08944 |
| μ [Debye] | 6.19824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.21160511 | Eh |
| Final Single Point Energy | -1341.42061291 | |
| Nuclear Repulsion | 3161.95621099 | Eh |
| Zero point vibrational energy | 0.4815641 | Eh |
| Dispersion correction | -0.035397822 | Eh |
| Total enthalpy | -1340.90798225 | Eh |
| Final Gibbs free energy | -1340.99498364 | Eh |
Report data
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