GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_22 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255529 |
| Program: | Orca 5.0.1 - 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 | 1.547293 |
| C1 | C2 | 1.442961 |
| C1 | O18 | 1.216712 |
| C2 | C3 | 1.457394 |
| C2 | C11 | 1.400504 |
| C3 | C4 | 1.515914 |
| C3 | O16 | 1.226132 |
| C4 | C7 | 1.570608 |
| C4 | C5 | 1.497032 |
| C4 | H10 | 1.091588 |
| C5 | C6 | 1.509054 |
| C5 | O17 | 1.219208 |
| C6 | C21 | 1.558836 |
| C6 | O19 | 1.404323 |
| C7 | C34 | 1.494046 |
| C7 | H9 | 1.091240 |
| C7 | H8 | 1.090424 |
| C11 | C12 | 1.487976 |
| C11 | O15 | 1.294932 |
| C12 | C24 | 1.540348 |
| C12 | H13 | 1.094711 |
| C12 | H14 | 1.085659 |
| O15 | H56 | 1.000724 |
| O17 | Ag57 | 2.299525 |
| O19 | Ag57 | 2.307755 |
| O19 | H20 | 0.980581 |
| C21 | C45 | 1.496508 |
| C21 | H23 | 1.092102 |
| C21 | H22 | 1.090876 |
| C24 | C30 | 1.525598 |
| C24 | C26 | 1.524112 |
| C24 | H25 | 1.092132 |
| C26 | H29 | 1.092523 |
| C26 | H27 | 1.090743 |
| C26 | H28 | 1.090073 |
| C30 | H33 | 1.093515 |
| C30 | H32 | 1.092833 |
| C30 | H31 | 1.089881 |
| C34 | C36 | 1.331492 |
| C34 | H35 | 1.085744 |
| C36 | C41 | 1.501240 |
| C36 | C37 | 1.500341 |
| C37 | H38 | 1.092491 |
| C37 | H40 | 1.092287 |
| C37 | H39 | 1.088274 |
| C41 | H44 | 1.093161 |
| C41 | H43 | 1.091796 |
| C41 | H42 | 1.088534 |
| C45 | C47 | 1.331869 |
| C45 | H46 | 1.085178 |
| C47 | C48 | 1.500701 |
| C47 | C52 | 1.500111 |
| C48 | H51 | 1.092321 |
| C48 | H50 | 1.092124 |
| C48 | H49 | 1.088574 |
| C52 | H53 | 1.092476 |
| C52 | H54 | 1.091685 |
| C52 | H55 | 1.087964 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35423696 | Eh |
| Nuclear Repulsion | 2873.95886462 | Eh |
| Electronic Energy | -4215.31310158 | Eh |
| One Electron Energy | -7580.90184971 | Eh |
| Two Electron Energy | 3365.58874813 | Eh |
| Potential Energy | -2587.09015487 | Eh |
| Kinetic Energy | 1245.73591791 | Eh |
| Virial Ratio | 2.07675649 | |
| Dispersion correction | -0.036283565 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 239.88483 | -241.89486 | -2.01003 |
| y | 176.39874 | -177.27969 | -0.88095 |
| z | 37.45467 | -37.95886 | -0.50419 |
| μ [Debye] | 5.72357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35423696 | Eh |
| Nuclear Repulsion | 2873.95886462 | Eh |
| Zero point vibrational energy | 0.4808824 | Eh |
| Dispersion correction | -0.036283565 | Eh |
Report data
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