GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255104 |
| 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 | 1.531077 |
| C1 | C2 | 1.444245 |
| C1 | O18 | 1.227856 |
| C2 | C3 | 1.459567 |
| C2 | C11 | 1.404189 |
| C3 | C4 | 1.532301 |
| C3 | O16 | 1.216830 |
| C4 | C7 | 1.531561 |
| C4 | C5 | 1.511369 |
| C4 | H10 | 1.099806 |
| C5 | C6 | 1.534188 |
| C5 | O17 | 1.204680 |
| C6 | C21 | 1.557606 |
| C6 | O19 | 1.395095 |
| C7 | C34 | 1.512713 |
| C7 | H8 | 1.090923 |
| C7 | H9 | 1.087033 |
| C11 | C12 | 1.488798 |
| C11 | O15 | 1.292219 |
| C12 | C24 | 1.545002 |
| C12 | H13 | 1.090596 |
| C12 | H14 | 1.087517 |
| O15 | H56 | 1.006798 |
| O19 | H20 | 0.961979 |
| C21 | C45 | 1.507871 |
| C21 | H22 | 1.094202 |
| C21 | H23 | 1.089806 |
| C24 | C26 | 1.525155 |
| C24 | C30 | 1.524414 |
| C24 | H25 | 1.094127 |
| C26 | H27 | 1.091897 |
| C26 | H28 | 1.091520 |
| C26 | H29 | 1.090036 |
| C30 | H31 | 1.092141 |
| C30 | H33 | 1.090838 |
| C30 | H32 | 1.090135 |
| C34 | Ag57 | 2.311539 |
| C34 | C36 | 1.365978 |
| C34 | H35 | 1.087349 |
| C36 | Ag57 | 2.441938 |
| C36 | C41 | 1.508228 |
| C36 | C37 | 1.502051 |
| C37 | H39 | 1.093240 |
| C37 | H38 | 1.090166 |
| C37 | H40 | 1.086083 |
| C41 | H44 | 1.092765 |
| C41 | H43 | 1.090914 |
| C41 | H42 | 1.089351 |
| C45 | Ag57 | 2.343408 |
| C45 | C47 | 1.366690 |
| C45 | H46 | 1.087757 |
| C47 | Ag57 | 2.393108 |
| C47 | C52 | 1.508287 |
| C47 | C48 | 1.503713 |
| C48 | H49 | 1.093222 |
| C48 | H50 | 1.089812 |
| C48 | H51 | 1.087424 |
| C52 | H54 | 1.092873 |
| C52 | H53 | 1.090825 |
| C52 | H55 | 1.089263 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35982812 | Eh |
| Nuclear Repulsion | 3098.66347372 | Eh |
| Electronic Energy | -4440.02330184 | Eh |
| One Electron Energy | -8027.13326487 | Eh |
| Two Electron Energy | 3587.10996303 | Eh |
| Potential Energy | -2586.64171044 | Eh |
| Kinetic Energy | 1245.28188232 | Eh |
| Virial Ratio | 2.07715357 | |
| Dispersion correction | -0.036084089 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 101.93878 | -104.14154 | -2.20276 |
| y | -74.68101 | 75.32530 | 0.64429 |
| z | -34.74619 | 36.35069 | 1.60450 |
| μ [Debye] | 7.11780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35982812 | Eh |
| Final Single Point Energy | -1341.41338958 | |
| Nuclear Repulsion | 3098.66347372 | Eh |
| Zero point vibrational energy | 0.48135116 | Eh |
| Dispersion correction | -0.036084089 | Eh |
| Total enthalpy | -1340.9008769 | Eh |
| Final Gibbs free energy | -1340.98791621 | Eh |
Report data
This HTML file
