GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_56 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255316 |
| 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 | 1.544248 |
| C1 | C2 | 1.439313 |
| C1 | O18 | 1.231146 |
| C2 | C3 | 1.477766 |
| C2 | C11 | 1.407077 |
| C3 | C4 | 1.537201 |
| C3 | O16 | 1.208374 |
| C4 | C7 | 1.546579 |
| C4 | C5 | 1.503483 |
| C4 | H10 | 1.092844 |
| C5 | C6 | 1.529783 |
| C5 | O17 | 1.203397 |
| C6 | C21 | 1.523264 |
| C6 | O19 | 1.428557 |
| C7 | C34 | 1.505838 |
| C7 | H9 | 1.092136 |
| C7 | H8 | 1.086380 |
| C11 | C12 | 1.487149 |
| C11 | O15 | 1.296344 |
| C12 | C24 | 1.554416 |
| C12 | H13 | 1.091793 |
| C12 | H14 | 1.084149 |
| O15 | H56 | 0.997237 |
| O19 | H20 | 0.959883 |
| C21 | C45 | 1.514093 |
| C21 | H22 | 1.089675 |
| C21 | H23 | 1.089533 |
| C24 | C26 | 1.525788 |
| C24 | C30 | 1.525208 |
| C24 | H25 | 1.092713 |
| C26 | H29 | 1.094347 |
| C26 | H28 | 1.090101 |
| C26 | H27 | 1.088967 |
| C30 | H32 | 1.090607 |
| C30 | H31 | 1.090563 |
| C30 | H33 | 1.090503 |
| C34 | Ag57 | 2.375138 |
| C34 | C36 | 1.364762 |
| C34 | H35 | 1.088513 |
| C36 | Ag57 | 2.411647 |
| C36 | C37 | 1.508502 |
| C36 | C41 | 1.505599 |
| C37 | H39 | 1.092808 |
| C37 | H38 | 1.090740 |
| C37 | H40 | 1.089083 |
| C41 | H42 | 1.093074 |
| C41 | H44 | 1.089955 |
| C41 | H43 | 1.087807 |
| C45 | Ag57 | 2.374189 |
| C45 | C47 | 1.361739 |
| C45 | H46 | 1.086253 |
| C47 | C48 | 1.508832 |
| C47 | C52 | 1.503179 |
| C48 | H49 | 1.092709 |
| C48 | H51 | 1.090889 |
| C48 | H50 | 1.089136 |
| C52 | H55 | 1.092845 |
| C52 | H53 | 1.090413 |
| C52 | H54 | 1.086127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.30629474 | Eh |
| Nuclear Repulsion | 3079.04490328 | Eh |
| Electronic Energy | -4420.35119801 | Eh |
| One Electron Energy | -7988.51800720 | Eh |
| Two Electron Energy | 3568.16680919 | Eh |
| Potential Energy | -2586.94807089 | Eh |
| Kinetic Energy | 1245.64177616 | Eh |
| Virial Ratio | 2.07679938 | |
| Dispersion correction | -0.035288996 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -162.82879 | 165.62793 | 2.79914 |
| y | 46.92284 | -47.56166 | -0.63882 |
| z | -50.81017 | 50.39592 | -0.41425 |
| μ [Debye] | 7.37334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.30629474 | Eh |
| Nuclear Repulsion | 3079.04490328 | Eh |
| Zero point vibrational energy | 0.48184981 | Eh |
| Dispersion correction | -0.035288996 | Eh |
Report data
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