GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255098 |
| 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 | 1.541566 |
| C1 | C2 | 1.456889 |
| C1 | O18 | 1.211307 |
| C2 | C3 | 1.430905 |
| C2 | C11 | 1.402910 |
| C3 | C4 | 1.543387 |
| C3 | O16 | 1.230995 |
| C4 | C7 | 1.523543 |
| C4 | C5 | 1.505114 |
| C4 | H10 | 1.098475 |
| C5 | C6 | 1.524835 |
| C5 | O17 | 1.216789 |
| C6 | C21 | 1.534356 |
| C6 | O19 | 1.412067 |
| C7 | C34 | 1.510311 |
| C7 | H8 | 1.092387 |
| C7 | H9 | 1.090445 |
| C11 | C12 | 1.489344 |
| C11 | O15 | 1.292947 |
| C12 | C24 | 1.530252 |
| C12 | H14 | 1.094754 |
| C12 | H13 | 1.093546 |
| O15 | H56 | 0.998518 |
| O17 | Ag57 | 2.282066 |
| O19 | H20 | 0.964615 |
| C21 | C45 | 1.500847 |
| C21 | H23 | 1.091148 |
| C21 | H22 | 1.088325 |
| C24 | C26 | 1.526836 |
| C24 | C30 | 1.526599 |
| C24 | H25 | 1.093114 |
| C26 | H28 | 1.092849 |
| C26 | H27 | 1.090102 |
| C26 | H29 | 1.089329 |
| C30 | H32 | 1.092537 |
| C30 | H31 | 1.091826 |
| C30 | H33 | 1.089929 |
| C34 | Ag57 | 2.318271 |
| C34 | C36 | 1.365469 |
| C34 | H35 | 1.089341 |
| C36 | C41 | 1.505932 |
| C36 | C37 | 1.504122 |
| C37 | H39 | 1.093293 |
| C37 | H38 | 1.089712 |
| C37 | H40 | 1.087864 |
| C41 | H42 | 1.092699 |
| C41 | H44 | 1.090128 |
| C41 | H43 | 1.088980 |
| C45 | C47 | 1.333133 |
| C45 | H46 | 1.087963 |
| C47 | C48 | 1.502260 |
| C47 | C52 | 1.501626 |
| C48 | H50 | 1.092594 |
| C48 | H49 | 1.091996 |
| C48 | H51 | 1.087138 |
| C52 | H54 | 1.093462 |
| C52 | H53 | 1.092256 |
| C52 | H55 | 1.088937 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35283389 | Eh |
| Nuclear Repulsion | 2866.68565904 | Eh |
| Electronic Energy | -4208.03849293 | Eh |
| One Electron Energy | -7566.52558408 | Eh |
| Two Electron Energy | 3358.48709115 | Eh |
| Potential Energy | -2587.03600687 | Eh |
| Kinetic Energy | 1245.68317298 | Eh |
| Virial Ratio | 2.07680096 | |
| Dispersion correction | -0.033982797 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -284.93096 | 288.29225 | 3.36130 |
| y | -49.40381 | 48.91029 | -0.49352 |
| z | 0.56607 | -0.91683 | -0.35076 |
| μ [Debye] | 8.68124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35283389 | Eh |
| Nuclear Repulsion | 2866.68565904 | Eh |
| Zero point vibrational energy | 0.48024915 | Eh |
| Dispersion correction | -0.033982797 | Eh |
Report data
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