GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_29 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255110 |
| 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 | 1.540781 |
| C1 | C2 | 1.447350 |
| C1 | O18 | 1.226436 |
| C2 | C3 | 1.490686 |
| C2 | C11 | 1.384535 |
| C3 | C4 | 1.525267 |
| C3 | O16 | 1.207159 |
| C4 | C7 | 1.539115 |
| C4 | C5 | 1.502474 |
| C4 | H10 | 1.098915 |
| C5 | C6 | 1.524917 |
| C5 | O17 | 1.204797 |
| C6 | C21 | 1.555027 |
| C6 | O19 | 1.400688 |
| C7 | C34 | 1.500684 |
| C7 | H9 | 1.089673 |
| C7 | H8 | 1.087925 |
| C11 | C12 | 1.495475 |
| C11 | O15 | 1.313925 |
| C12 | C24 | 1.544322 |
| C12 | H13 | 1.095445 |
| C12 | H14 | 1.086183 |
| O15 | H56 | 0.962010 |
| O18 | Ag57 | 2.337999 |
| O19 | H20 | 0.970606 |
| C21 | C45 | 1.509785 |
| C21 | H23 | 1.091035 |
| C21 | H22 | 1.088928 |
| C24 | C26 | 1.525215 |
| C24 | C30 | 1.524128 |
| C24 | H25 | 1.093242 |
| C26 | H27 | 1.093588 |
| C26 | H28 | 1.092244 |
| C26 | H29 | 1.089671 |
| C30 | H33 | 1.092505 |
| C30 | H32 | 1.090270 |
| C30 | H31 | 1.089913 |
| C34 | C36 | 1.332957 |
| C34 | H35 | 1.086499 |
| C36 | C41 | 1.502550 |
| C36 | C37 | 1.501172 |
| C37 | H40 | 1.093262 |
| C37 | H39 | 1.092208 |
| C37 | H38 | 1.086572 |
| C41 | H44 | 1.094095 |
| C41 | H43 | 1.092203 |
| C41 | H42 | 1.089117 |
| C45 | C47 | 1.355797 |
| C45 | H46 | 1.087518 |
| C47 | C52 | 1.506339 |
| C47 | C48 | 1.503390 |
| C48 | H51 | 1.093085 |
| C48 | H50 | 1.090177 |
| C48 | H49 | 1.086758 |
| C52 | H55 | 1.092720 |
| C52 | H53 | 1.090626 |
| C52 | H54 | 1.089177 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.34829519 | Eh |
| Nuclear Repulsion | 2935.45606478 | Eh |
| Electronic Energy | -4276.80435997 | Eh |
| One Electron Energy | -7704.02745781 | Eh |
| Two Electron Energy | 3427.22309784 | Eh |
| Potential Energy | -2587.06048888 | Eh |
| Kinetic Energy | 1245.71219369 | Eh |
| Virial Ratio | 2.07677223 | |
| Dispersion correction | -0.035728972 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 190.57114 | -191.47351 | -0.90237 |
| y | -139.91362 | 141.25205 | 1.33844 |
| z | 21.39254 | -20.51441 | 0.87813 |
| μ [Debye] | 4.67083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.34829519 | Eh |
| Nuclear Repulsion | 2935.45606478 | Eh |
| Zero point vibrational energy | 0.48110547 | Eh |
| Dispersion correction | -0.035728972 | Eh |
Report data
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