GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255148 |
| 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 | 1.549976 |
| C1 | C2 | 1.457194 |
| C1 | O18 | 1.215454 |
| C2 | C3 | 1.441491 |
| C2 | C11 | 1.401530 |
| C3 | C4 | 1.517474 |
| C3 | O16 | 1.233058 |
| C4 | C7 | 1.549231 |
| C4 | C5 | 1.514094 |
| C4 | H10 | 1.091092 |
| C5 | C6 | 1.537689 |
| C5 | O17 | 1.204298 |
| C6 | C21 | 1.531235 |
| C6 | O19 | 1.417663 |
| C7 | C34 | 1.510290 |
| C7 | H9 | 1.093262 |
| C7 | H8 | 1.088101 |
| C11 | C12 | 1.490320 |
| C11 | O15 | 1.294719 |
| C12 | C24 | 1.552940 |
| C12 | H14 | 1.090390 |
| C12 | H13 | 1.085795 |
| O15 | H56 | 1.004478 |
| O19 | H20 | 0.960481 |
| C21 | C45 | 1.513147 |
| C21 | H23 | 1.092440 |
| C21 | H22 | 1.087327 |
| C24 | C30 | 1.525054 |
| C24 | C26 | 1.524904 |
| C24 | H25 | 1.093018 |
| C26 | H27 | 1.092014 |
| C26 | H28 | 1.090273 |
| C26 | H29 | 1.090040 |
| C30 | H33 | 1.092351 |
| C30 | H32 | 1.090937 |
| C30 | H31 | 1.090239 |
| C34 | Ag57 | 2.356825 |
| C34 | C36 | 1.366003 |
| C34 | H35 | 1.088647 |
| C36 | Ag57 | 2.402102 |
| C36 | C41 | 1.508466 |
| C36 | C37 | 1.504052 |
| C37 | H39 | 1.093137 |
| C37 | H40 | 1.089830 |
| C37 | H38 | 1.087445 |
| C41 | H44 | 1.092888 |
| C41 | H42 | 1.090842 |
| C41 | H43 | 1.089302 |
| C45 | Ag57 | 2.319280 |
| C45 | C47 | 1.364832 |
| C45 | H46 | 1.087000 |
| C47 | C48 | 1.508228 |
| C47 | C52 | 1.500349 |
| C48 | H51 | 1.092697 |
| C48 | H50 | 1.090947 |
| C48 | H49 | 1.089423 |
| C52 | H54 | 1.093239 |
| C52 | H53 | 1.090286 |
| C52 | H55 | 1.085017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35531160 | Eh |
| Nuclear Repulsion | 3097.69258356 | Eh |
| Electronic Energy | -4439.04789516 | Eh |
| One Electron Energy | -8025.50874232 | Eh |
| Two Electron Energy | 3586.46084716 | Eh |
| Potential Energy | -2586.77272156 | Eh |
| Kinetic Energy | 1245.41740996 | Eh |
| Virial Ratio | 2.07703273 | |
| Dispersion correction | -0.037739346 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 125.29908 | -127.56962 | -2.27054 |
| y | 4.43857 | -5.01623 | -0.57766 |
| z | 40.23193 | -41.19032 | -0.95839 |
| μ [Debye] | 6.43409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3553116 | Eh |
| Nuclear Repulsion | 3097.69258356 | Eh |
| Zero point vibrational energy | 0.48206791 | Eh |
| Dispersion correction | -0.037739346 | Eh |
Report data
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