GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_83 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255083 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.550997 |
| C1 | C2 | 1.455422 |
| C1 | O18 | 1.212772 |
| C2 | C3 | 1.440084 |
| C2 | C11 | 1.410695 |
| C3 | C4 | 1.516746 |
| C3 | O16 | 1.235073 |
| C4 | C7 | 1.545498 |
| C4 | C5 | 1.509695 |
| C4 | H10 | 1.092634 |
| C5 | C6 | 1.532490 |
| C5 | O17 | 1.209350 |
| C6 | C21 | 1.527939 |
| C6 | O19 | 1.419214 |
| C7 | C34 | 1.508699 |
| C7 | H9 | 1.092554 |
| C7 | H8 | 1.087285 |
| C11 | C12 | 1.485089 |
| C11 | O15 | 1.290944 |
| C12 | C24 | 1.546301 |
| C12 | H13 | 1.090819 |
| C12 | H14 | 1.087956 |
| O15 | H56 | 1.007888 |
| O19 | H20 | 0.960654 |
| C21 | C45 | 1.511702 |
| C21 | H22 | 1.090834 |
| C21 | H23 | 1.088787 |
| C24 | C26 | 1.525386 |
| C24 | C30 | 1.524251 |
| C24 | H25 | 1.093043 |
| C26 | H28 | 1.091996 |
| C26 | H27 | 1.091825 |
| C26 | H29 | 1.090675 |
| C30 | H33 | 1.092161 |
| C30 | H31 | 1.090478 |
| C30 | H32 | 1.090468 |
| C34 | Ag57 | 2.354312 |
| C34 | C36 | 1.365644 |
| C34 | H35 | 1.089419 |
| C36 | Ag57 | 2.409676 |
| C36 | C41 | 1.507875 |
| C36 | C37 | 1.504497 |
| C37 | H39 | 1.093078 |
| C37 | H40 | 1.089936 |
| C37 | H38 | 1.087605 |
| C41 | H44 | 1.092860 |
| C41 | H42 | 1.090688 |
| C41 | H43 | 1.089247 |
| C45 | Ag57 | 2.341602 |
| C45 | C47 | 1.365850 |
| C45 | H46 | 1.086366 |
| C47 | Ag57 | 2.429558 |
| C47 | C48 | 1.508240 |
| C47 | C52 | 1.502803 |
| C48 | H50 | 1.092831 |
| C48 | H51 | 1.090942 |
| C48 | H49 | 1.089208 |
| C52 | H53 | 1.093237 |
| C52 | H54 | 1.090076 |
| C52 | H55 | 1.086786 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37883576 | Eh |
| Nuclear Repulsion | 3108.56643549 | Eh |
| Electronic Energy | -4449.94527126 | Eh |
| One Electron Energy | -8047.16650284 | Eh |
| Two Electron Energy | 3597.22123158 | Eh |
| Potential Energy | -2586.67545293 | Eh |
| Kinetic Energy | 1245.29661716 | Eh |
| Virial Ratio | 2.07715609 | |
| Dispersion correction | -0.036291549 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 111.75713 | -114.23413 | -2.47700 |
| y | 1.01876 | -1.18574 | -0.16698 |
| z | 24.28118 | -25.42895 | -1.14777 |
| μ [Debye] | 6.95209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.37883576 | Eh |
| Final Single Point Energy | -1341.41562384 | |
| Nuclear Repulsion | 3108.56643549 | Eh |
| Zero point vibrational energy | 0.48154764 | Eh |
| Dispersion correction | -0.036291549 | Eh |
| Total enthalpy | -1340.90386427 | Eh |
| Final Gibbs free energy | -1340.98893522 | Eh |
Report data
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