GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255294 |
| 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 | 1.563062 |
| C1 | C2 | 1.465201 |
| C1 | O18 | 1.207458 |
| C2 | C3 | 1.452563 |
| C2 | C11 | 1.408235 |
| C3 | C4 | 1.529708 |
| C3 | O16 | 1.231222 |
| C4 | C7 | 1.552457 |
| C4 | C5 | 1.500708 |
| C4 | H10 | 1.090847 |
| C5 | C6 | 1.521915 |
| C5 | O17 | 1.208766 |
| C6 | C21 | 1.522743 |
| C6 | O19 | 1.421572 |
| C7 | C34 | 1.519369 |
| C7 | H9 | 1.091963 |
| C7 | H8 | 1.085954 |
| C11 | C12 | 1.487323 |
| C11 | O15 | 1.293419 |
| C12 | C24 | 1.548161 |
| C12 | H13 | 1.091667 |
| C12 | H14 | 1.084899 |
| O15 | H56 | 1.003042 |
| O19 | H20 | 0.959587 |
| C21 | C45 | 1.511397 |
| C21 | H23 | 1.092037 |
| C21 | H22 | 1.086798 |
| C24 | C30 | 1.525450 |
| C24 | C26 | 1.524267 |
| C24 | H25 | 1.093458 |
| C26 | H29 | 1.092313 |
| C26 | H27 | 1.090769 |
| C26 | H28 | 1.090176 |
| C30 | H32 | 1.092124 |
| C30 | H33 | 1.091035 |
| C30 | H31 | 1.090071 |
| C34 | Ag57 | 2.361961 |
| C34 | C36 | 1.363917 |
| C34 | H35 | 1.088459 |
| C36 | Ag57 | 2.457827 |
| C36 | C37 | 1.509174 |
| C36 | C41 | 1.501290 |
| C37 | H38 | 1.092894 |
| C37 | H39 | 1.090883 |
| C37 | H40 | 1.089265 |
| C41 | H44 | 1.093540 |
| C41 | H42 | 1.089557 |
| C41 | H43 | 1.085090 |
| C45 | Ag57 | 2.356727 |
| C45 | C47 | 1.363250 |
| C45 | H46 | 1.087325 |
| C47 | C48 | 1.507722 |
| C47 | C52 | 1.503104 |
| C48 | H51 | 1.092720 |
| C48 | H49 | 1.090667 |
| C48 | H50 | 1.089246 |
| C52 | H53 | 1.093076 |
| C52 | H55 | 1.090150 |
| C52 | H54 | 1.086627 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.26741384 | Eh |
| Nuclear Repulsion | 3148.16644723 | Eh |
| Electronic Energy | -4489.43386107 | Eh |
| One Electron Energy | -8125.13063358 | Eh |
| Two Electron Energy | 3635.69677252 | Eh |
| Potential Energy | -2587.31464287 | Eh |
| Kinetic Energy | 1246.04722903 | Eh |
| Virial Ratio | 2.07641780 | |
| Dispersion correction | -0.035232661 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -183.16807 | 186.03408 | 2.86601 |
| y | -8.60845 | 8.57890 | -0.02955 |
| z | -9.70739 | 9.60641 | -0.10098 |
| μ [Debye] | 7.28973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.26741384 | Eh |
| Final Single Point Energy | -1341.40918189 | |
| Nuclear Repulsion | 3148.16644723 | Eh |
| Zero point vibrational energy | 0.48155533 | Eh |
| Dispersion correction | -0.035232661 | Eh |
| Total enthalpy | -1340.89620401 | Eh |
| Final Gibbs free energy | -1340.98406217 | Eh |
Report data
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