GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_42 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255344 |
| 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 | 1.555815 |
| C1 | C2 | 1.462405 |
| C1 | O18 | 1.207544 |
| C2 | C3 | 1.458879 |
| C2 | C11 | 1.400856 |
| C3 | C4 | 1.523120 |
| C3 | O16 | 1.228395 |
| C4 | C7 | 1.539780 |
| C4 | C5 | 1.507607 |
| C4 | H10 | 1.095832 |
| C5 | C6 | 1.530103 |
| C5 | O17 | 1.202535 |
| C6 | C21 | 1.520638 |
| C6 | O19 | 1.430966 |
| C7 | C34 | 1.507107 |
| C7 | H8 | 1.093190 |
| C7 | H9 | 1.087791 |
| C11 | C12 | 1.485036 |
| C11 | O15 | 1.297015 |
| C12 | C24 | 1.546289 |
| C12 | H13 | 1.090826 |
| C12 | H14 | 1.089084 |
| O15 | H56 | 0.996178 |
| O19 | H20 | 0.959936 |
| C21 | C45 | 1.516086 |
| C21 | H22 | 1.089592 |
| C21 | H23 | 1.089527 |
| C24 | C26 | 1.524918 |
| C24 | C30 | 1.524049 |
| C24 | H25 | 1.092629 |
| C26 | H29 | 1.092167 |
| C26 | H27 | 1.091411 |
| C26 | H28 | 1.090078 |
| C30 | H33 | 1.092446 |
| C30 | H32 | 1.090652 |
| C30 | H31 | 1.090114 |
| C34 | Ag57 | 2.401393 |
| C34 | C36 | 1.364430 |
| C34 | H35 | 1.086443 |
| C36 | Ag57 | 2.414118 |
| C36 | C37 | 1.510436 |
| C36 | C41 | 1.506092 |
| C37 | H38 | 1.092884 |
| C37 | H39 | 1.090867 |
| C37 | H40 | 1.089475 |
| C41 | H44 | 1.092959 |
| C41 | H42 | 1.089789 |
| C41 | H43 | 1.087528 |
| C45 | Ag57 | 2.404716 |
| C45 | C47 | 1.360670 |
| C45 | H46 | 1.085774 |
| C47 | C48 | 1.508796 |
| C47 | C52 | 1.503339 |
| C48 | H49 | 1.092659 |
| C48 | H51 | 1.090910 |
| C48 | H50 | 1.089149 |
| C52 | H55 | 1.092792 |
| C52 | H53 | 1.090578 |
| C52 | H54 | 1.086153 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36393773 | Eh |
| Nuclear Repulsion | 2985.01739162 | Eh |
| Electronic Energy | -4326.38132935 | Eh |
| One Electron Energy | -7801.50268750 | Eh |
| Two Electron Energy | 3475.12135815 | Eh |
| Potential Energy | -2586.95895039 | Eh |
| Kinetic Energy | 1245.59501266 | Eh |
| Virial Ratio | 2.07688609 | |
| Dispersion correction | -0.034931336 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -174.17700 | 176.80279 | 2.62578 |
| y | 8.09502 | -8.34085 | -0.24583 |
| z | 1.07793 | -1.91770 | -0.83976 |
| μ [Debye] | 7.03504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36393773 | Eh |
| Nuclear Repulsion | 2985.01739162 | Eh |
| Zero point vibrational energy | 0.48151996 | Eh |
| Dispersion correction | -0.034931336 | Eh |
Report data
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