GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_67 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255298 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.544478 |
| C1 | C2 | 1.439174 |
| C1 | O18 | 1.231773 |
| C2 | C3 | 1.473244 |
| C2 | C11 | 1.410953 |
| C3 | C4 | 1.543881 |
| C3 | O16 | 1.208845 |
| C4 | C7 | 1.551221 |
| C4 | C5 | 1.502325 |
| C4 | H10 | 1.090496 |
| C5 | C6 | 1.528450 |
| C5 | O17 | 1.205281 |
| C6 | C21 | 1.525526 |
| C6 | O19 | 1.426629 |
| C7 | C34 | 1.518532 |
| C7 | H9 | 1.092183 |
| C7 | H8 | 1.086480 |
| C11 | C12 | 1.484308 |
| C11 | O15 | 1.294157 |
| C12 | C24 | 1.548238 |
| C12 | H13 | 1.091126 |
| C12 | H14 | 1.087331 |
| O15 | H56 | 0.998293 |
| O19 | H20 | 0.960081 |
| C21 | C45 | 1.515108 |
| C21 | H23 | 1.089484 |
| C21 | H22 | 1.089435 |
| C24 | C26 | 1.524971 |
| C24 | C30 | 1.524362 |
| C24 | H25 | 1.091989 |
| C26 | H29 | 1.092102 |
| C26 | H27 | 1.091187 |
| C26 | H28 | 1.090267 |
| C30 | H33 | 1.092447 |
| C30 | H32 | 1.090483 |
| C30 | H31 | 1.090226 |
| C34 | Ag57 | 2.331278 |
| C34 | C36 | 1.364894 |
| C34 | H35 | 1.089410 |
| C36 | C37 | 1.508777 |
| C36 | C41 | 1.500188 |
| C37 | H38 | 1.092754 |
| C37 | H39 | 1.090595 |
| C37 | H40 | 1.089309 |
| C41 | H44 | 1.093550 |
| C41 | H42 | 1.089771 |
| C41 | H43 | 1.084366 |
| C45 | Ag57 | 2.364484 |
| C45 | C47 | 1.361848 |
| C45 | H46 | 1.086322 |
| C47 | C48 | 1.508640 |
| C47 | C52 | 1.502771 |
| C48 | H49 | 1.092620 |
| C48 | H51 | 1.090794 |
| C48 | H50 | 1.089208 |
| C52 | H55 | 1.092714 |
| C52 | H53 | 1.090487 |
| C52 | H54 | 1.085905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.19920030 | Eh |
| Nuclear Repulsion | 3122.15393708 | Eh |
| Electronic Energy | -4463.35313738 | Eh |
| One Electron Energy | -8072.45412182 | Eh |
| Two Electron Energy | 3609.10098444 | Eh |
| Potential Energy | -2587.45446064 | Eh |
| Kinetic Energy | 1246.25526034 | Eh |
| Virial Ratio | 2.07618338 | |
| Dispersion correction | -0.035255076 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -164.79914 | 167.59662 | 2.79748 |
| y | 59.06861 | -59.86907 | -0.80047 |
| z | -31.04904 | 30.79455 | -0.25449 |
| μ [Debye] | 7.42423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.1992003 | Eh |
| Nuclear Repulsion | 3122.15393708 | Eh |
| Zero point vibrational energy | 0.48191628 | Eh |
| Dispersion correction | -0.035255076 | Eh |
Report data
This HTML file
