GENERAL INFO
| Title: | Afidopyropen_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351817 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C33H39NO9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.318436 |
| O1 | C15 | 1.459502 |
| O2 | C19 | 1.435796 |
| O2 | C28 | 1.326776 |
| O3 | H66 | 0.963097 |
| O3 | C18 | 1.407220 |
| O4 | H67 | 0.963814 |
| O4 | C21 | 1.412593 |
| O5 | C23 | 1.429742 |
| O5 | C34 | 1.328619 |
| O6 | C29 | 1.370947 |
| O6 | C36 | 1.340600 |
| O7 | C28 | 1.209455 |
| O8 | C29 | 1.212607 |
| O9 | C34 | 1.208796 |
| N10 | C41 | 1.323905 |
| N10 | C43 | 1.326919 |
| C11 | C22 | 1.538452 |
| C11 | C13 | 1.561272 |
| C11 | C17 | 1.536993 |
| C11 | C12 | 1.556887 |
| C12 | H44 | 1.098322 |
| C12 | C16 | 1.528220 |
| C12 | C14 | 1.553479 |
| C13 | C15 | 1.539923 |
| C13 | C21 | 1.534503 |
| C13 | H45 | 1.099650 |
| C14 | C19 | 1.539797 |
| C14 | C24 | 1.532764 |
| C14 | C23 | 1.540435 |
| C15 | C25 | 1.521603 |
| C15 | C18 | 1.538842 |
| C16 | H47 | 1.089688 |
| C16 | H46 | 1.092785 |
| C16 | C18 | 1.517579 |
| C17 | C20 | 1.521941 |
| C17 | H49 | 1.092599 |
| C17 | H48 | 1.095991 |
| C18 | H50 | 1.101224 |
| C19 | C20 | 1.516365 |
| C19 | H51 | 1.093951 |
| C20 | H52 | 1.092683 |
| C20 | H53 | 1.092512 |
| C21 | H54 | 1.096732 |
| C21 | C26 | 1.503517 |
| C22 | H56 | 1.087949 |
| C22 | H55 | 1.084678 |
| C22 | H57 | 1.088637 |
| C23 | H59 | 1.089338 |
| C23 | H58 | 1.091559 |
| C24 | H60 | 1.087242 |
| C24 | H61 | 1.091466 |
| C24 | H62 | 1.090446 |
| C25 | H63 | 1.087367 |
| C25 | H65 | 1.089640 |
| C25 | H64 | 1.088549 |
| C26 | C27 | 1.365363 |
| C26 | C29 | 1.425646 |
| C27 | C31 | 1.426889 |
| C28 | C30 | 1.477207 |
| C30 | C33 | 1.509447 |
| C30 | C32 | 1.508799 |
| C30 | H68 | 1.082321 |
| C31 | H69 | 1.080380 |
| C31 | C36 | 1.346243 |
| C32 | H71 | 1.082004 |
| C32 | H70 | 1.081981 |
| C32 | C33 | 1.481306 |
| C33 | H72 | 1.081982 |
| C33 | H73 | 1.081903 |
| C34 | C35 | 1.476731 |
| C35 | H74 | 1.082269 |
| C35 | C37 | 1.511010 |
| C35 | C38 | 1.506814 |
| C36 | C39 | 1.463079 |
| C37 | C38 | 1.480132 |
| C37 | H76 | 1.082473 |
| C37 | H75 | 1.081822 |
| C38 | H78 | 1.081794 |
| C38 | H77 | 1.082227 |
| C39 | C40 | 1.393259 |
| C39 | C41 | 1.396078 |
| C40 | C42 | 1.381627 |
| C40 | H79 | 1.082416 |
| C41 | H80 | 1.083769 |
| C42 | C43 | 1.386612 |
| C42 | H81 | 1.081117 |
| C43 | H82 | 1.084032 |
Solvation input
| CPCM Dielectric | -0.06352483Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.01030224 | Eh |
| Nuclear Repulsion | 5449.57512926 | Eh |
| Electronic Energy | -7462.58543150 | Eh |
| One Electron Energy | -13591.18271072 | Eh |
| Two Electron Energy | 6128.59727923 | Eh |
| Potential Energy | -4017.22061385 | Eh |
| Kinetic Energy | 2004.21031162 | Eh |
| Virial Ratio | 2.00439075 | |
| Dispersion correction | -0.054585188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.47893 | -41.57760 | 0.90134 |
| y | 9.65798 | -10.93055 | -1.27256 |
| z | -11.24827 | 9.50706 | -1.74121 |
| μ [Debye] | 5.94131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01030224 | Eh |
| Final Single Point Energy | -2013.06488742 | |
| CPCM Dielectric | -0.06352483 | Eh |
| Nuclear Repulsion | 5449.57512926 | Eh |
| Dispersion correction | -0.054585188 | Eh |
Report data
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