GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_transKeto_Neutral_Iso1_61 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254938 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.534759 |
| C1 | C2 | 1.458627 |
| C1 | O18 | 1.216362 |
| C2 | C3 | 1.447801 |
| C2 | C11 | 1.397196 |
| C3 | C4 | 1.515811 |
| C3 | O16 | 1.237265 |
| C4 | C7 | 1.540329 |
| C4 | C5 | 1.524909 |
| C4 | H10 | 1.098687 |
| C5 | C6 | 1.526388 |
| C5 | O17 | 1.199223 |
| C6 | C21 | 1.554943 |
| C6 | O19 | 1.387871 |
| C7 | C34 | 1.500608 |
| C7 | H9 | 1.089821 |
| C7 | H8 | 1.087808 |
| C11 | C12 | 1.490191 |
| C11 | O15 | 1.298809 |
| C12 | C24 | 1.543381 |
| C12 | H13 | 1.091433 |
| C12 | H14 | 1.086374 |
| O15 | H56 | 1.010272 |
| O19 | H20 | 0.966697 |
| C21 | C45 | 1.493785 |
| C21 | H22 | 1.093660 |
| C21 | H23 | 1.087931 |
| C24 | C26 | 1.525325 |
| C24 | C30 | 1.523737 |
| C24 | H25 | 1.093019 |
| C26 | H27 | 1.092701 |
| C26 | H29 | 1.091366 |
| C26 | H28 | 1.090693 |
| C30 | H33 | 1.093056 |
| C30 | H31 | 1.091198 |
| C30 | H32 | 1.090474 |
| C34 | C36 | 1.331960 |
| C34 | H35 | 1.086956 |
| C36 | C37 | 1.502616 |
| C36 | C41 | 1.500825 |
| C37 | H40 | 1.094002 |
| C37 | H38 | 1.092729 |
| C37 | H39 | 1.089470 |
| C41 | H44 | 1.093096 |
| C41 | H42 | 1.092888 |
| C41 | H43 | 1.086466 |
| C45 | C47 | 1.331690 |
| C45 | H46 | 1.085835 |
| C47 | C48 | 1.502503 |
| C47 | C52 | 1.502343 |
| C48 | H50 | 1.093601 |
| C48 | H51 | 1.093068 |
| C48 | H49 | 1.088947 |
| C52 | H54 | 1.093168 |
| C52 | H53 | 1.092251 |
| C52 | H55 | 1.087932 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1194.53775756 | Eh |
| Nuclear Repulsion | 2634.79147894 | Eh |
| Electronic Energy | -3829.32923650 | Eh |
| One Electron Energy | -6864.77496395 | Eh |
| Two Electron Energy | 3035.44572745 | Eh |
| Potential Energy | -2383.70931099 | Eh |
| Kinetic Energy | 1189.17155343 | Eh |
| Virial Ratio | 2.00451256 | |
| Dispersion correction | -0.037466737 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.27550 | 7.46619 | -0.80931 |
| y | 21.52312 | -21.28126 | 0.24186 |
| z | -16.10257 | 14.92098 | -1.18159 |
| μ [Debye] | 3.69187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1194.53775756 | Eh |
| Nuclear Repulsion | 2634.79147894 | Eh |
| Zero point vibrational energy | 0.48016163 | Eh |
| Dispersion correction | -0.037466737 | Eh |
Report data
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