GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_55 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255318 |
| 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 | 1.543973 |
| C1 | C2 | 1.436506 |
| C1 | O18 | 1.232115 |
| C2 | C3 | 1.474764 |
| C2 | C11 | 1.406979 |
| C3 | C4 | 1.535581 |
| C3 | O16 | 1.208431 |
| C4 | C7 | 1.546008 |
| C4 | C5 | 1.504252 |
| C4 | H10 | 1.092877 |
| C5 | C6 | 1.530948 |
| C5 | O17 | 1.203393 |
| C6 | C21 | 1.523679 |
| C6 | O19 | 1.429363 |
| C7 | C34 | 1.505937 |
| C7 | H9 | 1.092239 |
| C7 | H8 | 1.086319 |
| C11 | C12 | 1.490066 |
| C11 | O15 | 1.294303 |
| C12 | C24 | 1.532028 |
| C12 | H14 | 1.096423 |
| C12 | H13 | 1.088817 |
| O15 | H56 | 0.998139 |
| O19 | H20 | 0.960019 |
| C21 | C45 | 1.513990 |
| C21 | H22 | 1.089843 |
| C21 | H23 | 1.089376 |
| C24 | C26 | 1.526568 |
| C24 | C30 | 1.525487 |
| C24 | H25 | 1.091681 |
| C26 | H29 | 1.092986 |
| C26 | H27 | 1.091248 |
| C26 | H28 | 1.089955 |
| C30 | H33 | 1.092637 |
| C30 | H32 | 1.091063 |
| C30 | H31 | 1.090027 |
| C34 | Ag57 | 2.379278 |
| C34 | C36 | 1.364621 |
| C34 | H35 | 1.088590 |
| C36 | Ag57 | 2.413369 |
| C36 | C37 | 1.508627 |
| C36 | C41 | 1.505472 |
| C37 | H39 | 1.092822 |
| C37 | H38 | 1.090736 |
| C37 | H40 | 1.089118 |
| C41 | H42 | 1.093085 |
| C41 | H44 | 1.089915 |
| C41 | H43 | 1.087810 |
| C45 | Ag57 | 2.376546 |
| C45 | C47 | 1.361538 |
| C45 | H46 | 1.086279 |
| C47 | C48 | 1.508823 |
| C47 | C52 | 1.502993 |
| C48 | H49 | 1.092672 |
| C48 | H51 | 1.090938 |
| C48 | H50 | 1.089151 |
| C52 | H55 | 1.092781 |
| C52 | H53 | 1.090489 |
| C52 | H54 | 1.086120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36501028 | Eh |
| Nuclear Repulsion | 2992.84841344 | Eh |
| Electronic Energy | -4334.21342371 | Eh |
| One Electron Energy | -7816.69295317 | Eh |
| Two Electron Energy | 3482.47952946 | Eh |
| Potential Energy | -2586.70606806 | Eh |
| Kinetic Energy | 1245.34105778 | Eh |
| Virial Ratio | 2.07710655 | |
| Dispersion correction | -0.033975276 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -180.02511 | 182.98891 | 2.96381 |
| y | 40.50617 | -41.17355 | -0.66738 |
| z | -31.81807 | 31.36491 | -0.45316 |
| μ [Debye] | 7.80746 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36501028 | Eh |
| Nuclear Repulsion | 2992.84841344 | Eh |
| Zero point vibrational energy | 0.48119086 | Eh |
| Dispersion correction | -0.033975276 | Eh |
Report data
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