GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255115 |
| 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 | 1.544281 |
| C1 | C2 | 1.437565 |
| C1 | O18 | 1.235822 |
| C2 | C3 | 1.469949 |
| C2 | C11 | 1.408946 |
| C3 | C4 | 1.528047 |
| C3 | O16 | 1.210793 |
| C4 | C7 | 1.545925 |
| C4 | C5 | 1.509044 |
| C4 | H10 | 1.091796 |
| C5 | C6 | 1.533171 |
| C5 | O17 | 1.206250 |
| C6 | C21 | 1.532747 |
| C6 | O19 | 1.418266 |
| C7 | C34 | 1.508930 |
| C7 | H9 | 1.092916 |
| C7 | H8 | 1.087895 |
| C11 | C12 | 1.488124 |
| C11 | O15 | 1.295729 |
| C12 | C24 | 1.544908 |
| C12 | H14 | 1.092527 |
| C12 | H13 | 1.083304 |
| O15 | H56 | 0.998399 |
| O19 | H20 | 0.960775 |
| C21 | C45 | 1.513954 |
| C21 | H23 | 1.091699 |
| C21 | H22 | 1.086671 |
| C24 | C26 | 1.526572 |
| C24 | C30 | 1.523942 |
| C24 | H25 | 1.092828 |
| C26 | H28 | 1.094176 |
| C26 | H27 | 1.092788 |
| C26 | H29 | 1.090146 |
| C30 | H33 | 1.092084 |
| C30 | H32 | 1.090461 |
| C30 | H31 | 1.090309 |
| C34 | Ag57 | 2.343269 |
| C34 | C36 | 1.366786 |
| C34 | H35 | 1.087999 |
| C36 | Ag57 | 2.398807 |
| C36 | C41 | 1.508052 |
| C36 | C37 | 1.504176 |
| C37 | H39 | 1.093140 |
| C37 | H40 | 1.089982 |
| C37 | H38 | 1.087559 |
| C41 | H44 | 1.092863 |
| C41 | H42 | 1.090771 |
| C41 | H43 | 1.089312 |
| C45 | Ag57 | 2.315622 |
| C45 | C47 | 1.366137 |
| C45 | H46 | 1.087608 |
| C47 | C48 | 1.508944 |
| C47 | C52 | 1.499728 |
| C48 | H51 | 1.092708 |
| C48 | H50 | 1.090931 |
| C48 | H49 | 1.089593 |
| C52 | H54 | 1.093269 |
| C52 | H53 | 1.090429 |
| C52 | H55 | 1.085103 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35520605 | Eh |
| Nuclear Repulsion | 3116.45850995 | Eh |
| Electronic Energy | -4457.81371600 | Eh |
| One Electron Energy | -8062.88935218 | Eh |
| Two Electron Energy | 3605.07563618 | Eh |
| Potential Energy | -2586.68881611 | Eh |
| Kinetic Energy | 1245.33361006 | Eh |
| Virial Ratio | 2.07710512 | |
| Dispersion correction | -0.037784223 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 109.83353 | -111.84085 | -2.00732 |
| y | 29.42342 | -30.06279 | -0.63937 |
| z | 30.25115 | -31.86907 | -1.61792 |
| μ [Debye] | 6.75171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35520605 | Eh |
| Final Single Point Energy | -1341.40886394 | |
| Nuclear Repulsion | 3116.45850995 | Eh |
| Zero point vibrational energy | 0.48188478 | Eh |
| Dispersion correction | -0.037784223 | Eh |
| Total enthalpy | -1340.89579193 | Eh |
| Final Gibbs free energy | -1340.98295262 | Eh |
Report data
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