GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255527 |
| Program: | Orca 5.0.1 - 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 | 1.542576 |
| C1 | C2 | 1.436299 |
| C1 | O18 | 1.230767 |
| C2 | C3 | 1.453323 |
| C2 | C11 | 1.419363 |
| C3 | C4 | 1.519903 |
| C3 | O16 | 1.232046 |
| C4 | C7 | 1.542901 |
| C4 | C5 | 1.500511 |
| C4 | H10 | 1.097951 |
| C5 | C6 | 1.524705 |
| C5 | O17 | 1.203303 |
| C6 | C21 | 1.557223 |
| C6 | O19 | 1.398175 |
| C7 | C34 | 1.501949 |
| C7 | H9 | 1.090401 |
| C7 | H8 | 1.086415 |
| C11 | C12 | 1.490984 |
| C11 | O15 | 1.283442 |
| C12 | C24 | 1.528965 |
| C12 | H13 | 1.096059 |
| C12 | H14 | 1.091323 |
| O15 | H56 | 1.019630 |
| O18 | Ag57 | 2.327297 |
| O19 | H20 | 0.971329 |
| C21 | C45 | 1.513825 |
| C21 | H22 | 1.091418 |
| C21 | H23 | 1.089724 |
| C24 | C30 | 1.527026 |
| C24 | C26 | 1.526013 |
| C24 | H25 | 1.091617 |
| C26 | H28 | 1.093169 |
| C26 | H29 | 1.090993 |
| C26 | H27 | 1.089780 |
| C30 | H31 | 1.093794 |
| C30 | H33 | 1.090388 |
| C30 | H32 | 1.089736 |
| C34 | C36 | 1.333178 |
| C34 | H35 | 1.086452 |
| C36 | C41 | 1.502195 |
| C36 | C37 | 1.500671 |
| C37 | H40 | 1.092722 |
| C37 | H39 | 1.092217 |
| C37 | H38 | 1.086367 |
| C41 | H44 | 1.092822 |
| C41 | H43 | 1.092303 |
| C41 | H42 | 1.088847 |
| C45 | C47 | 1.352150 |
| C45 | H46 | 1.086746 |
| C47 | C48 | 1.505495 |
| C47 | C52 | 1.501280 |
| C48 | H51 | 1.092394 |
| C48 | H50 | 1.091052 |
| C48 | H49 | 1.089196 |
| C52 | H55 | 1.092240 |
| C52 | H53 | 1.091115 |
| C52 | H54 | 1.087496 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36532604 | Eh |
| Nuclear Repulsion | 2935.92384678 | Eh |
| Electronic Energy | -4277.28917282 | Eh |
| One Electron Energy | -7704.09338465 | Eh |
| Two Electron Energy | 3426.80421182 | Eh |
| Potential Energy | -2587.08944155 | Eh |
| Kinetic Energy | 1245.72411551 | Eh |
| Virial Ratio | 2.07677560 | |
| Dispersion correction | -0.035416839 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 204.28733 | -206.61055 | -2.32322 |
| y | 85.89013 | -85.82205 | 0.06807 |
| z | 74.29137 | -73.73523 | 0.55615 |
| μ [Debye] | 6.07446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36532604 | Eh |
| Nuclear Repulsion | 2935.92384678 | Eh |
| Zero point vibrational energy | 0.48040084 | Eh |
| Dispersion correction | -0.035416839 | Eh |
Report data
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