GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_77 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255090 |
| Program: | Orca 5.0.2 - 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 | 1.550594 |
| C1 | C2 | 1.458350 |
| C1 | O18 | 1.212169 |
| C2 | C3 | 1.440600 |
| C2 | C11 | 1.407534 |
| C3 | C4 | 1.517218 |
| C3 | O16 | 1.234968 |
| C4 | C7 | 1.545783 |
| C4 | C5 | 1.510002 |
| C4 | H10 | 1.092449 |
| C5 | C6 | 1.533414 |
| C5 | O17 | 1.208587 |
| C6 | C21 | 1.528773 |
| C6 | O19 | 1.419070 |
| C7 | C34 | 1.508635 |
| C7 | H9 | 1.092608 |
| C7 | H8 | 1.087428 |
| C11 | C12 | 1.487014 |
| C11 | O15 | 1.292528 |
| C12 | C24 | 1.547304 |
| C12 | H13 | 1.091561 |
| C12 | H14 | 1.084858 |
| O15 | H56 | 1.006848 |
| O19 | H20 | 0.960676 |
| C21 | C45 | 1.512510 |
| C21 | H22 | 1.090877 |
| C21 | H23 | 1.089001 |
| C24 | C30 | 1.526918 |
| C24 | C26 | 1.524003 |
| C24 | H25 | 1.093247 |
| C26 | H27 | 1.092337 |
| C26 | H28 | 1.090541 |
| C26 | H29 | 1.090312 |
| C30 | H32 | 1.093566 |
| C30 | H33 | 1.091016 |
| C30 | H31 | 1.090325 |
| C34 | Ag57 | 2.350660 |
| C34 | C36 | 1.365730 |
| C34 | H35 | 1.089333 |
| C36 | Ag57 | 2.405025 |
| C36 | C41 | 1.507992 |
| C36 | C37 | 1.504290 |
| C37 | H39 | 1.093084 |
| C37 | H40 | 1.090007 |
| C37 | H38 | 1.087589 |
| C41 | H44 | 1.092811 |
| C41 | H42 | 1.090647 |
| C41 | H43 | 1.089320 |
| C45 | Ag57 | 2.334272 |
| C45 | C47 | 1.365922 |
| C45 | H46 | 1.085928 |
| C47 | Ag57 | 2.433903 |
| C47 | C48 | 1.508155 |
| C47 | C52 | 1.502683 |
| C48 | H50 | 1.092812 |
| C48 | H51 | 1.091002 |
| C48 | H49 | 1.089256 |
| C52 | H53 | 1.093315 |
| C52 | H54 | 1.090143 |
| C52 | H55 | 1.086577 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.25800698 | Eh |
| Nuclear Repulsion | 3248.62396668 | Eh |
| Electronic Energy | -4589.88197366 | Eh |
| One Electron Energy | -8324.90280098 | Eh |
| Two Electron Energy | 3735.02082731 | Eh |
| Potential Energy | -2587.27825191 | Eh |
| Kinetic Energy | 1246.02024493 | Eh |
| Virial Ratio | 2.07643356 | |
| Dispersion correction | -0.036994391 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 111.38128 | -113.75182 | -2.37054 |
| y | -7.30334 | 7.27980 | -0.02355 |
| z | 26.41988 | -27.51558 | -1.09570 |
| μ [Debye] | 6.63822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.25800698 | Eh |
| Nuclear Repulsion | 3248.62396668 | Eh |
| Zero point vibrational energy | 0.4816998 | Eh |
| Dispersion correction | -0.036994391 | Eh |
Report data
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