GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_cisKeto_Neutral_Iso1_93 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254942 |
| 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 | 1.534546 |
| C1 | C2 | 1.455305 |
| C1 | O18 | 1.218812 |
| C2 | C3 | 1.445276 |
| C2 | C11 | 1.391141 |
| C3 | C4 | 1.507819 |
| C3 | O16 | 1.238018 |
| C4 | C7 | 1.557991 |
| C4 | C5 | 1.515633 |
| C4 | H10 | 1.090167 |
| C5 | C6 | 1.528800 |
| C5 | O17 | 1.200488 |
| C6 | C21 | 1.562974 |
| C6 | O19 | 1.394055 |
| C7 | C34 | 1.501575 |
| C7 | H9 | 1.090317 |
| C7 | H8 | 1.088992 |
| C11 | C12 | 1.489133 |
| C11 | O15 | 1.302340 |
| C12 | C24 | 1.543143 |
| C12 | H14 | 1.092005 |
| C12 | H13 | 1.087914 |
| O15 | H56 | 1.010784 |
| O19 | H20 | 0.966328 |
| C21 | C45 | 1.499296 |
| C21 | H23 | 1.091182 |
| C21 | H22 | 1.090155 |
| C24 | C30 | 1.525077 |
| C24 | C26 | 1.523850 |
| C24 | H25 | 1.092860 |
| C26 | H27 | 1.093142 |
| C26 | H29 | 1.090901 |
| C26 | H28 | 1.090518 |
| C30 | H31 | 1.092717 |
| C30 | H32 | 1.091055 |
| C30 | H33 | 1.090526 |
| C34 | C36 | 1.331494 |
| C34 | H35 | 1.087223 |
| C36 | C41 | 1.501261 |
| C36 | C37 | 1.500640 |
| C37 | H38 | 1.092962 |
| C37 | H40 | 1.092596 |
| C37 | H39 | 1.087828 |
| C41 | H42 | 1.093516 |
| C41 | H44 | 1.092828 |
| C41 | H43 | 1.088707 |
| C45 | C47 | 1.331908 |
| C45 | H46 | 1.087420 |
| C47 | C48 | 1.501321 |
| C47 | C52 | 1.500490 |
| C48 | H49 | 1.093271 |
| C48 | H51 | 1.092818 |
| C48 | H50 | 1.088864 |
| C52 | H55 | 1.093315 |
| C52 | H53 | 1.092725 |
| C52 | H54 | 1.087871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1194.53681317 | Eh |
| Nuclear Repulsion | 2688.61138876 | Eh |
| Electronic Energy | -3883.14820193 | Eh |
| One Electron Energy | -6972.37429379 | Eh |
| Two Electron Energy | 3089.22609186 | Eh |
| Potential Energy | -2383.70139034 | Eh |
| Kinetic Energy | 1189.16457717 | Eh |
| Virial Ratio | 2.00451766 | |
| Dispersion correction | -0.039212522 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.79300 | -7.64985 | 0.14314 |
| y | 21.14604 | -19.65155 | 1.49449 |
| z | 1.50327 | -0.88924 | 0.61402 |
| μ [Debye] | 4.12289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1194.53681317 | Eh |
| Nuclear Repulsion | 2688.61138876 | Eh |
| Zero point vibrational energy | 0.48025949 | Eh |
| Dispersion correction | -0.039212522 | Eh |
Report data
This HTML file
