GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_51 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255325 |
| 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 | 1.544026 |
| C1 | C2 | 1.438913 |
| C1 | O18 | 1.230916 |
| C2 | C3 | 1.474723 |
| C2 | C11 | 1.407328 |
| C3 | C4 | 1.536544 |
| C3 | O16 | 1.209119 |
| C4 | C7 | 1.546343 |
| C4 | C5 | 1.503115 |
| C4 | H10 | 1.092635 |
| C5 | C6 | 1.530101 |
| C5 | O17 | 1.203467 |
| C6 | C21 | 1.523332 |
| C6 | O19 | 1.429175 |
| C7 | C34 | 1.505943 |
| C7 | H9 | 1.092278 |
| C7 | H8 | 1.086352 |
| C11 | C12 | 1.484258 |
| C11 | O15 | 1.295660 |
| C12 | C24 | 1.548246 |
| C12 | H13 | 1.091179 |
| C12 | H14 | 1.087477 |
| O15 | H56 | 0.996754 |
| O19 | H20 | 0.959947 |
| C21 | C45 | 1.514168 |
| C21 | H22 | 1.089726 |
| C21 | H23 | 1.089511 |
| C24 | C26 | 1.524867 |
| C24 | C30 | 1.524377 |
| C24 | H25 | 1.092221 |
| C26 | H29 | 1.092116 |
| C26 | H27 | 1.090902 |
| C26 | H28 | 1.090345 |
| C30 | H33 | 1.092480 |
| C30 | H32 | 1.090482 |
| C30 | H31 | 1.090269 |
| C34 | Ag57 | 2.378297 |
| C34 | C36 | 1.364597 |
| C34 | H35 | 1.088568 |
| C36 | Ag57 | 2.411413 |
| C36 | C37 | 1.508627 |
| C36 | C41 | 1.505535 |
| C37 | H39 | 1.092801 |
| C37 | H38 | 1.090772 |
| C37 | H40 | 1.089095 |
| C41 | H42 | 1.093068 |
| C41 | H44 | 1.089971 |
| C41 | H43 | 1.087808 |
| C45 | Ag57 | 2.375665 |
| C45 | C47 | 1.361730 |
| C45 | H46 | 1.086201 |
| C47 | C48 | 1.508816 |
| C47 | C52 | 1.503209 |
| C48 | H49 | 1.092713 |
| C48 | H51 | 1.090884 |
| C48 | H50 | 1.089140 |
| C52 | H55 | 1.092828 |
| C52 | H53 | 1.090430 |
| C52 | H54 | 1.086146 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36975914 | Eh |
| Nuclear Repulsion | 3032.20680018 | Eh |
| Electronic Energy | -4373.57655932 | Eh |
| One Electron Energy | -7895.16588448 | Eh |
| Two Electron Energy | 3521.58932516 | Eh |
| Potential Energy | -2586.68884666 | Eh |
| Kinetic Energy | 1245.31908752 | Eh |
| Virial Ratio | 2.07712937 | |
| Dispersion correction | -0.034668232 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -165.40195 | 168.28947 | 2.88752 |
| y | 50.45347 | -51.17103 | -0.71756 |
| z | -44.73112 | 44.15304 | -0.57808 |
| μ [Debye] | 7.70414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36975914 | Eh |
| Nuclear Repulsion | 3032.20680018 | Eh |
| Zero point vibrational energy | 0.48174937 | Eh |
| Dispersion correction | -0.034668232 | Eh |
Report data
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