GENERAL INFO
| Title: | Afidopyropen_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351816 |
| 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 | 1.317951 |
| O1 | C15 | 1.457443 |
| O2 | C28 | 1.328321 |
| O2 | C19 | 1.436855 |
| O3 | C18 | 1.407616 |
| O3 | H66 | 0.963096 |
| O4 | C21 | 1.412711 |
| O4 | H67 | 0.963938 |
| O5 | C23 | 1.428057 |
| O5 | C34 | 1.327679 |
| O6 | C36 | 1.340991 |
| O6 | C29 | 1.370256 |
| O7 | C28 | 1.209234 |
| O8 | C29 | 1.213251 |
| O9 | C34 | 1.208680 |
| N10 | C41 | 1.323865 |
| N10 | C43 | 1.326967 |
| C11 | C13 | 1.561989 |
| C11 | C22 | 1.539513 |
| C11 | C12 | 1.557723 |
| C11 | C17 | 1.537830 |
| C12 | C16 | 1.526995 |
| C12 | C14 | 1.553103 |
| C12 | H44 | 1.098989 |
| C13 | C15 | 1.541772 |
| C13 | C21 | 1.535192 |
| C13 | H45 | 1.099470 |
| C14 | C19 | 1.539722 |
| C14 | C24 | 1.532004 |
| C14 | C23 | 1.539094 |
| C15 | C25 | 1.522558 |
| C15 | C18 | 1.531166 |
| C16 | H47 | 1.090973 |
| C16 | H46 | 1.092400 |
| C16 | C18 | 1.521501 |
| C17 | C20 | 1.522424 |
| C17 | H49 | 1.092532 |
| C17 | H48 | 1.096123 |
| C18 | H50 | 1.101962 |
| C19 | C20 | 1.515215 |
| C19 | H51 | 1.092458 |
| C20 | H52 | 1.092572 |
| C20 | H53 | 1.093084 |
| C21 | H54 | 1.096922 |
| C21 | C26 | 1.503463 |
| C22 | H56 | 1.087817 |
| C22 | H55 | 1.084187 |
| C22 | H57 | 1.088730 |
| C23 | H59 | 1.089545 |
| C23 | H58 | 1.092087 |
| C24 | H62 | 1.090402 |
| C24 | H61 | 1.091061 |
| C24 | H60 | 1.086557 |
| C25 | H63 | 1.088514 |
| C25 | H65 | 1.087253 |
| C25 | H64 | 1.089181 |
| C26 | C29 | 1.425100 |
| C26 | C27 | 1.365651 |
| C27 | C31 | 1.427475 |
| C28 | C30 | 1.476351 |
| C30 | C32 | 1.508703 |
| C30 | H68 | 1.082213 |
| C30 | C33 | 1.508982 |
| C31 | H69 | 1.080318 |
| C31 | C36 | 1.346185 |
| C32 | H71 | 1.081837 |
| C32 | H70 | 1.082294 |
| C32 | C33 | 1.480111 |
| C33 | H72 | 1.081804 |
| C33 | H73 | 1.082291 |
| C34 | C35 | 1.476590 |
| C35 | C37 | 1.508447 |
| C35 | H74 | 1.082187 |
| C35 | C38 | 1.510772 |
| C36 | C39 | 1.463349 |
| C37 | H75 | 1.081963 |
| C37 | H76 | 1.081873 |
| C37 | C38 | 1.481149 |
| C38 | H77 | 1.082276 |
| C38 | H78 | 1.081931 |
| C39 | C40 | 1.393253 |
| C39 | C41 | 1.396227 |
| C40 | H79 | 1.082405 |
| C40 | C42 | 1.381812 |
| C41 | H80 | 1.083703 |
| C42 | H81 | 1.081089 |
| C42 | C43 | 1.386536 |
| C43 | H82 | 1.084006 |
Solvation input
| CPCM Dielectric | -0.06263138Eh |
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 | -2013.00940323 | Eh |
| Nuclear Repulsion | 5468.65886059 | Eh |
| Electronic Energy | -7481.66826382 | Eh |
| One Electron Energy | -13629.93248975 | Eh |
| Two Electron Energy | 6148.26422593 | Eh |
| Potential Energy | -4017.22776104 | Eh |
| Kinetic Energy | 2004.21835780 | Eh |
| Virial Ratio | 2.00438627 | |
| Dispersion correction | -0.055175834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.39740 | -43.28314 | 2.11427 |
| y | 9.72231 | -10.74125 | -1.01893 |
| z | -5.52091 | 4.24888 | -1.27203 |
| μ [Debye] | 6.78542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00940323 | Eh |
| Final Single Point Energy | -2013.06457907 | |
| CPCM Dielectric | -0.06263138 | Eh |
| Nuclear Repulsion | 5468.65886059 | Eh |
| Dispersion correction | -0.055175834 | Eh |
Report data
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