GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_31 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255467 |
| 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 | 1.543554 |
| C1 | C2 | 1.440304 |
| C1 | O18 | 1.218683 |
| C2 | C3 | 1.449190 |
| C2 | C11 | 1.417575 |
| C3 | C4 | 1.527878 |
| C3 | O16 | 1.230316 |
| C4 | C7 | 1.530132 |
| C4 | C5 | 1.497690 |
| C4 | H10 | 1.101309 |
| C5 | C6 | 1.513582 |
| C5 | O17 | 1.212487 |
| C6 | C21 | 1.557424 |
| C6 | O19 | 1.402001 |
| C7 | C34 | 1.507383 |
| C7 | H8 | 1.090040 |
| C7 | H9 | 1.087784 |
| C11 | C12 | 1.489668 |
| C11 | O15 | 1.285479 |
| C12 | C24 | 1.530013 |
| C12 | H13 | 1.096642 |
| C12 | H14 | 1.090719 |
| O15 | H56 | 1.010543 |
| O19 | H20 | 0.972556 |
| C21 | C45 | 1.509258 |
| C21 | H22 | 1.091835 |
| C21 | H23 | 1.088924 |
| C24 | C30 | 1.526853 |
| C24 | C26 | 1.526108 |
| C24 | H25 | 1.091799 |
| C26 | H29 | 1.092784 |
| C26 | H27 | 1.091048 |
| C26 | H28 | 1.089876 |
| C30 | H31 | 1.093161 |
| C30 | H33 | 1.090551 |
| C30 | H32 | 1.089872 |
| C34 | C36 | 1.332386 |
| C34 | H35 | 1.084178 |
| C36 | C41 | 1.502740 |
| C36 | C37 | 1.501554 |
| C37 | H39 | 1.093303 |
| C37 | H38 | 1.092274 |
| C37 | H40 | 1.089114 |
| C41 | H44 | 1.093536 |
| C41 | H43 | 1.091944 |
| C41 | H42 | 1.088961 |
| C45 | C47 | 1.356099 |
| C45 | H46 | 1.089104 |
| C47 | C52 | 1.506418 |
| C47 | C48 | 1.503200 |
| C48 | H50 | 1.092820 |
| C48 | H51 | 1.090190 |
| C48 | H49 | 1.086970 |
| C52 | H53 | 1.092635 |
| C52 | H55 | 1.090581 |
| C52 | H54 | 1.089186 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36266537 | Eh |
| Nuclear Repulsion | 2878.63821987 | Eh |
| Electronic Energy | -4220.00088524 | Eh |
| One Electron Energy | -7589.63402908 | Eh |
| Two Electron Energy | 3369.63314385 | Eh |
| Potential Energy | -2587.12932186 | Eh |
| Kinetic Energy | 1245.76665649 | Eh |
| Virial Ratio | 2.07673669 | |
| Dispersion correction | -0.032497480 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 199.46955 | -201.14225 | -1.67270 |
| y | -110.93545 | 112.38020 | 1.44474 |
| z | 73.91042 | -72.63555 | 1.27486 |
| μ [Debye] | 6.48556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36266537 | Eh |
| Nuclear Repulsion | 2878.63821987 | Eh |
| Zero point vibrational energy | 0.48061418 | Eh |
| Dispersion correction | -0.032497480 | Eh |
Report data
This HTML file
