GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_44 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255336 |
| Program: | Orca 5.0.1 - 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 | 1.557946 |
| C1 | C2 | 1.460500 |
| C1 | O18 | 1.209849 |
| C2 | C3 | 1.451314 |
| C2 | C11 | 1.411246 |
| C3 | C4 | 1.523667 |
| C3 | O16 | 1.232254 |
| C4 | C7 | 1.547993 |
| C4 | C5 | 1.504505 |
| C4 | H10 | 1.092317 |
| C5 | C6 | 1.524318 |
| C5 | O17 | 1.203609 |
| C6 | C21 | 1.523014 |
| C6 | O19 | 1.430673 |
| C7 | C34 | 1.506385 |
| C7 | H9 | 1.092429 |
| C7 | H8 | 1.086195 |
| C11 | C12 | 1.485091 |
| C11 | O15 | 1.291405 |
| C12 | C24 | 1.547063 |
| C12 | H13 | 1.090773 |
| C12 | H14 | 1.088023 |
| O15 | H56 | 1.004977 |
| O19 | H20 | 0.959947 |
| C21 | C45 | 1.513721 |
| C21 | H22 | 1.089646 |
| C21 | H23 | 1.089255 |
| C24 | C26 | 1.525040 |
| C24 | C30 | 1.524170 |
| C24 | H25 | 1.092449 |
| C26 | H29 | 1.092129 |
| C26 | H27 | 1.091333 |
| C26 | H28 | 1.090113 |
| C30 | H33 | 1.092429 |
| C30 | H32 | 1.090641 |
| C30 | H31 | 1.090171 |
| C34 | Ag57 | 2.383632 |
| C34 | C36 | 1.364165 |
| C34 | H35 | 1.088481 |
| C36 | Ag57 | 2.411891 |
| C36 | C37 | 1.508548 |
| C36 | C41 | 1.505431 |
| C37 | H39 | 1.092803 |
| C37 | H38 | 1.090754 |
| C37 | H40 | 1.089063 |
| C41 | H42 | 1.093050 |
| C41 | H44 | 1.089973 |
| C41 | H43 | 1.087870 |
| C45 | Ag57 | 2.375855 |
| C45 | C47 | 1.361810 |
| C45 | H46 | 1.086297 |
| C47 | C48 | 1.508866 |
| C47 | C52 | 1.503328 |
| C48 | H49 | 1.092714 |
| C48 | H51 | 1.090893 |
| C48 | H50 | 1.089147 |
| C52 | H55 | 1.092821 |
| C52 | H53 | 1.090478 |
| C52 | H54 | 1.086145 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36702066 | Eh |
| Nuclear Repulsion | 2966.18910293 | Eh |
| Electronic Energy | -4307.55612359 | Eh |
| One Electron Energy | -7763.97997488 | Eh |
| Two Electron Energy | 3456.42385128 | Eh |
| Potential Energy | -2586.96748742 | Eh |
| Kinetic Energy | 1245.60046676 | Eh |
| Virial Ratio | 2.07688385 | |
| Dispersion correction | -0.034742767 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.20735 | 182.16575 | 2.95840 |
| y | 7.96943 | -8.33336 | -0.36392 |
| z | -8.64703 | 7.65478 | -0.99225 |
| μ [Debye] | 7.98509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36702066 | Eh |
| Final Single Point Energy | -1341.41560632 | |
| Nuclear Repulsion | 2966.18910293 | Eh |
| Zero point vibrational energy | 0.48166446 | Eh |
| Dispersion correction | -0.034742767 | Eh |
| Total enthalpy | -1340.90270699 | Eh |
| Final Gibbs free energy | -1340.99007244 | Eh |
Report data
This HTML file
