GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_63 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255306 |
| 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 | 1.558808 |
| C1 | C2 | 1.460665 |
| C1 | O18 | 1.210103 |
| C2 | C3 | 1.450128 |
| C2 | C11 | 1.414007 |
| C3 | C4 | 1.528687 |
| C3 | O16 | 1.232439 |
| C4 | C7 | 1.552181 |
| C4 | C5 | 1.504820 |
| C4 | H10 | 1.090159 |
| C5 | C6 | 1.522818 |
| C5 | O17 | 1.205212 |
| C6 | C21 | 1.524885 |
| C6 | O19 | 1.428637 |
| C7 | C34 | 1.518631 |
| C7 | H9 | 1.092393 |
| C7 | H8 | 1.086655 |
| C11 | C12 | 1.485165 |
| C11 | O15 | 1.290223 |
| C12 | C24 | 1.547133 |
| C12 | H13 | 1.090803 |
| C12 | H14 | 1.087562 |
| O15 | H56 | 1.006711 |
| O19 | H20 | 0.960191 |
| C21 | C45 | 1.514706 |
| C21 | H22 | 1.089407 |
| C21 | H23 | 1.089151 |
| C24 | C26 | 1.524992 |
| C24 | C30 | 1.524157 |
| C24 | H25 | 1.092434 |
| C26 | H29 | 1.092117 |
| C26 | H27 | 1.091180 |
| C26 | H28 | 1.090145 |
| C30 | H33 | 1.092463 |
| C30 | H32 | 1.090657 |
| C30 | H31 | 1.090162 |
| C34 | Ag57 | 2.336380 |
| C34 | C36 | 1.364531 |
| C34 | H35 | 1.089211 |
| C36 | C37 | 1.508614 |
| C36 | C41 | 1.500481 |
| C37 | H38 | 1.092809 |
| C37 | H39 | 1.090517 |
| C37 | H40 | 1.089253 |
| C41 | H44 | 1.093595 |
| C41 | H42 | 1.089599 |
| C41 | H43 | 1.084619 |
| C45 | Ag57 | 2.370428 |
| C45 | C47 | 1.361766 |
| C45 | H46 | 1.086378 |
| C47 | C48 | 1.508751 |
| C47 | C52 | 1.503007 |
| C48 | H49 | 1.092589 |
| C48 | H51 | 1.090860 |
| C48 | H50 | 1.089229 |
| C52 | H55 | 1.092683 |
| C52 | H53 | 1.090571 |
| C52 | H54 | 1.085981 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.20425751 | Eh |
| Nuclear Repulsion | 3155.18736163 | Eh |
| Electronic Energy | -4496.39161914 | Eh |
| One Electron Energy | -8138.68611439 | Eh |
| Two Electron Energy | 3642.29449525 | Eh |
| Potential Energy | -2587.55246030 | Eh |
| Kinetic Energy | 1246.34820280 | Eh |
| Virial Ratio | 2.07610719 | |
| Dispersion correction | -0.035310310 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -178.94767 | 181.89404 | 2.94637 |
| y | 9.16615 | -9.56787 | -0.40172 |
| z | -18.19189 | 17.92395 | -0.26794 |
| μ [Debye] | 7.58898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.20425751 | Eh |
| Nuclear Repulsion | 3155.18736163 | Eh |
| Zero point vibrational energy | 0.48180088 | Eh |
| Dispersion correction | -0.035310310 | Eh |
Report data
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