GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255601 |
| 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 | 1.533829 |
| C1 | C2 | 1.450402 |
| C1 | O18 | 1.234869 |
| C2 | C3 | 1.430875 |
| C2 | C11 | 1.427829 |
| C3 | C4 | 1.515511 |
| C3 | O16 | 1.246004 |
| C4 | C7 | 1.561253 |
| C4 | C5 | 1.515201 |
| C4 | H10 | 1.092028 |
| C5 | C6 | 1.528621 |
| C5 | O17 | 1.196695 |
| C6 | C21 | 1.525363 |
| C6 | O19 | 1.424246 |
| C7 | C34 | 1.507995 |
| C7 | H8 | 1.092461 |
| C7 | H9 | 1.088921 |
| C11 | C12 | 1.491512 |
| C11 | O15 | 1.279753 |
| C12 | C24 | 1.529427 |
| C12 | H13 | 1.095030 |
| C12 | H14 | 1.092477 |
| O15 | H56 | 1.025779 |
| O16 | Ag57 | 2.216546 |
| O19 | H20 | 0.960533 |
| C21 | C45 | 1.502796 |
| C21 | H22 | 1.092998 |
| C21 | H23 | 1.087159 |
| C24 | C30 | 1.527039 |
| C24 | C26 | 1.526577 |
| C24 | H25 | 1.091961 |
| C26 | H29 | 1.093257 |
| C26 | H27 | 1.091142 |
| C26 | H28 | 1.089743 |
| C30 | H33 | 1.093499 |
| C30 | H31 | 1.089798 |
| C30 | H32 | 1.089606 |
| C34 | Ag57 | 2.323702 |
| C34 | C36 | 1.364929 |
| C34 | H35 | 1.089283 |
| C36 | C37 | 1.506332 |
| C36 | C41 | 1.503908 |
| C37 | H40 | 1.092752 |
| C37 | H38 | 1.090286 |
| C37 | H39 | 1.088914 |
| C41 | H44 | 1.092914 |
| C41 | H42 | 1.089904 |
| C41 | H43 | 1.087738 |
| C45 | C47 | 1.332921 |
| C45 | H46 | 1.086759 |
| C47 | C48 | 1.502119 |
| C47 | C52 | 1.499174 |
| C48 | H50 | 1.092587 |
| C48 | H51 | 1.092308 |
| C48 | H49 | 1.089041 |
| C52 | H55 | 1.092273 |
| C52 | H54 | 1.092248 |
| C52 | H53 | 1.085638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35157690 | Eh |
| Nuclear Repulsion | 2863.71015035 | Eh |
| Electronic Energy | -4205.06172725 | Eh |
| One Electron Energy | -7560.37144827 | Eh |
| Two Electron Energy | 3355.30972102 | Eh |
| Potential Energy | -2587.01497451 | Eh |
| Kinetic Energy | 1245.66339761 | Eh |
| Virial Ratio | 2.07681704 | |
| Dispersion correction | -0.031805762 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -190.67885 | 193.67119 | 2.99235 |
| y | 64.44088 | -65.04983 | -0.60895 |
| z | -72.16839 | 72.08835 | -0.08004 |
| μ [Debye] | 7.76450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3515769 | Eh |
| Nuclear Repulsion | 2863.71015035 | Eh |
| Zero point vibrational energy | 0.48006789 | Eh |
| Dispersion correction | -0.031805762 | Eh |
Report data
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