GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_52 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255324 |
| 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 | 1.557949 |
| C1 | C2 | 1.460389 |
| C1 | O18 | 1.209892 |
| C2 | C3 | 1.451266 |
| C2 | C11 | 1.411307 |
| C3 | C4 | 1.523682 |
| C3 | O16 | 1.232231 |
| C4 | C7 | 1.548003 |
| C4 | C5 | 1.504493 |
| C4 | H10 | 1.092314 |
| C5 | C6 | 1.524277 |
| C5 | O17 | 1.203613 |
| C6 | C21 | 1.522981 |
| C6 | O19 | 1.430673 |
| C7 | C34 | 1.506478 |
| C7 | H9 | 1.092445 |
| C7 | H8 | 1.086180 |
| C11 | C12 | 1.485044 |
| C11 | O15 | 1.291382 |
| C12 | C24 | 1.547079 |
| C12 | H13 | 1.090764 |
| C12 | H14 | 1.087998 |
| O15 | H56 | 1.005010 |
| O19 | H20 | 0.959950 |
| C21 | C45 | 1.513677 |
| C21 | H22 | 1.089645 |
| C21 | H23 | 1.089240 |
| C24 | C26 | 1.525055 |
| C24 | C30 | 1.524136 |
| C24 | H25 | 1.092430 |
| C26 | H29 | 1.092115 |
| C26 | H27 | 1.091359 |
| C26 | H28 | 1.090124 |
| C30 | H33 | 1.092424 |
| C30 | H32 | 1.090635 |
| C30 | H31 | 1.090173 |
| C34 | Ag57 | 2.384271 |
| C34 | C36 | 1.364150 |
| C34 | H35 | 1.088497 |
| C36 | Ag57 | 2.412893 |
| C36 | C37 | 1.508522 |
| C36 | C41 | 1.505437 |
| C37 | H39 | 1.092802 |
| C37 | H38 | 1.090750 |
| C37 | H40 | 1.089057 |
| C41 | H42 | 1.093059 |
| C41 | H44 | 1.089964 |
| C41 | H43 | 1.087887 |
| C45 | Ag57 | 2.376175 |
| C45 | C47 | 1.361784 |
| C45 | H46 | 1.086307 |
| C47 | C48 | 1.508857 |
| C47 | C52 | 1.503307 |
| C48 | H49 | 1.092709 |
| C48 | H51 | 1.090903 |
| C48 | H50 | 1.089142 |
| C52 | H55 | 1.092821 |
| C52 | H53 | 1.090472 |
| C52 | H54 | 1.086122 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37413969 | Eh |
| Nuclear Repulsion | 3032.41384162 | Eh |
| Electronic Energy | -4373.78798130 | Eh |
| One Electron Energy | -7895.56635171 | Eh |
| Two Electron Energy | 3521.77837040 | Eh |
| Potential Energy | -2586.74451531 | Eh |
| Kinetic Energy | 1245.37037562 | Eh |
| Virial Ratio | 2.07708852 | |
| Dispersion correction | -0.034744645 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.38960 | 182.34277 | 2.95316 |
| y | 4.06793 | -4.34509 | -0.27716 |
| z | -6.20857 | 5.17822 | -1.03035 |
| μ [Debye] | 7.98125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.37413969 | Eh |
| Nuclear Repulsion | 3032.41384162 | Eh |
| Zero point vibrational energy | 0.48167922 | Eh |
| Dispersion correction | -0.034744645 | Eh |
Report data
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