GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_62 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255309 |
| 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 | 1.558174 |
| C1 | C2 | 1.462154 |
| C1 | O18 | 1.207378 |
| C2 | C3 | 1.458732 |
| C2 | C11 | 1.399919 |
| C3 | C4 | 1.523677 |
| C3 | O16 | 1.227588 |
| C4 | C7 | 1.540658 |
| C4 | C5 | 1.505409 |
| C4 | H10 | 1.095864 |
| C5 | C6 | 1.530092 |
| C5 | O17 | 1.204879 |
| C6 | C21 | 1.522815 |
| C6 | O19 | 1.428087 |
| C7 | C34 | 1.507005 |
| C7 | H8 | 1.093263 |
| C7 | H9 | 1.087463 |
| C11 | C12 | 1.485105 |
| C11 | O15 | 1.297485 |
| C12 | C24 | 1.546303 |
| C12 | H13 | 1.090802 |
| C12 | H14 | 1.089045 |
| O15 | H56 | 0.995408 |
| O19 | H20 | 0.959839 |
| C21 | C45 | 1.514053 |
| C21 | H23 | 1.091619 |
| C21 | H22 | 1.087221 |
| C24 | C26 | 1.524983 |
| C24 | C30 | 1.524076 |
| C24 | H25 | 1.092664 |
| C26 | H29 | 1.092141 |
| C26 | H27 | 1.091410 |
| C26 | H28 | 1.090122 |
| C30 | H33 | 1.092436 |
| C30 | H32 | 1.090663 |
| C30 | H31 | 1.090151 |
| C34 | Ag57 | 2.408547 |
| C34 | C36 | 1.364389 |
| C34 | H35 | 1.086077 |
| C36 | Ag57 | 2.416934 |
| C36 | C37 | 1.510009 |
| C36 | C41 | 1.506501 |
| C37 | H38 | 1.092875 |
| C37 | H39 | 1.090777 |
| C37 | H40 | 1.089247 |
| C41 | H44 | 1.092952 |
| C41 | H42 | 1.089853 |
| C41 | H43 | 1.087632 |
| C45 | Ag57 | 2.372552 |
| C45 | C47 | 1.361839 |
| C45 | H46 | 1.087406 |
| C47 | C48 | 1.508199 |
| C47 | C52 | 1.501352 |
| C48 | H51 | 1.092636 |
| C48 | H49 | 1.090801 |
| C48 | H50 | 1.089449 |
| C52 | H53 | 1.093051 |
| C52 | H55 | 1.090321 |
| C52 | H54 | 1.085378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.20798068 | Eh |
| Nuclear Repulsion | 3137.19330714 | Eh |
| Electronic Energy | -4478.40128782 | Eh |
| One Electron Energy | -8102.80666765 | Eh |
| Two Electron Energy | 3624.40537983 | Eh |
| Potential Energy | -2587.52744997 | Eh |
| Kinetic Energy | 1246.31946929 | Eh |
| Virial Ratio | 2.07613498 | |
| Dispersion correction | -0.034677012 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -175.95064 | 178.66265 | 2.71201 |
| y | 4.20933 | -4.37260 | -0.16326 |
| z | -12.60648 | 12.48098 | -0.12550 |
| μ [Debye] | 6.91323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.20798068 | Eh |
| Nuclear Repulsion | 3137.19330714 | Eh |
| Zero point vibrational energy | 0.48147108 | Eh |
| Dispersion correction | -0.034677012 | Eh |
Report data
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