GENERAL INFO
| Title: | Afidopyropen_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351806 |
| 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 | 1.317237 |
| O1 | C15 | 1.456570 |
| O2 | C19 | 1.433453 |
| O2 | C28 | 1.327086 |
| O3 | H66 | 0.963799 |
| O3 | C18 | 1.407499 |
| O4 | C21 | 1.412866 |
| O4 | H67 | 0.963732 |
| O5 | C23 | 1.429461 |
| O5 | C34 | 1.331705 |
| O6 | C36 | 1.340892 |
| O6 | C29 | 1.370677 |
| O7 | C28 | 1.209753 |
| O8 | C29 | 1.212663 |
| O9 | C34 | 1.208709 |
| N10 | C43 | 1.328230 |
| N10 | C41 | 1.322151 |
| C11 | C22 | 1.538959 |
| C11 | C13 | 1.561068 |
| C11 | C12 | 1.557494 |
| C11 | C17 | 1.537645 |
| C12 | C14 | 1.555584 |
| C12 | H44 | 1.098242 |
| C12 | C16 | 1.528513 |
| C13 | C15 | 1.538858 |
| C13 | C21 | 1.534085 |
| C13 | H45 | 1.099480 |
| C14 | C24 | 1.532912 |
| C14 | C19 | 1.538161 |
| C14 | C23 | 1.539796 |
| C15 | C25 | 1.522265 |
| C15 | C18 | 1.538006 |
| C16 | H46 | 1.094003 |
| C16 | C18 | 1.521075 |
| C16 | H47 | 1.091200 |
| C17 | C20 | 1.521805 |
| C17 | H49 | 1.092618 |
| C17 | H48 | 1.096076 |
| C18 | H50 | 1.096074 |
| C19 | C20 | 1.516176 |
| C19 | H51 | 1.094778 |
| C20 | H52 | 1.092573 |
| C20 | H53 | 1.092515 |
| C21 | H54 | 1.096622 |
| C21 | C26 | 1.503019 |
| C22 | H55 | 1.088307 |
| C22 | H57 | 1.084833 |
| C22 | H56 | 1.088825 |
| C23 | H59 | 1.090202 |
| C23 | H58 | 1.089551 |
| C24 | H62 | 1.090499 |
| C24 | H60 | 1.086538 |
| C24 | H61 | 1.091409 |
| C25 | H65 | 1.088140 |
| C25 | H64 | 1.087397 |
| C25 | H63 | 1.090440 |
| C26 | C29 | 1.424863 |
| C26 | C27 | 1.366036 |
| C27 | C31 | 1.427570 |
| C28 | C30 | 1.476321 |
| C30 | C32 | 1.509529 |
| C30 | C33 | 1.508196 |
| C30 | H68 | 1.082306 |
| C31 | H69 | 1.080245 |
| C31 | C36 | 1.346444 |
| C32 | C33 | 1.481529 |
| C32 | H70 | 1.081841 |
| C32 | H71 | 1.081987 |
| C33 | H72 | 1.082068 |
| C33 | H73 | 1.081883 |
| C34 | C35 | 1.475550 |
| C35 | C38 | 1.512439 |
| C35 | C37 | 1.505822 |
| C35 | H74 | 1.082259 |
| C36 | C39 | 1.463312 |
| C37 | C38 | 1.479913 |
| C37 | H75 | 1.081840 |
| C37 | H76 | 1.082285 |
| C38 | H77 | 1.082398 |
| C38 | H78 | 1.081833 |
| C39 | C40 | 1.393962 |
| C39 | C41 | 1.395711 |
| C40 | H79 | 1.081708 |
| C40 | C42 | 1.383089 |
| C41 | H80 | 1.084419 |
| C42 | C43 | 1.385445 |
| C42 | H81 | 1.081167 |
| C43 | H82 | 1.083989 |
Solvation input
| CPCM Dielectric | -0.06473734Eh |
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 | -2013.01093464 | Eh |
| Nuclear Repulsion | 5440.00917908 | Eh |
| Electronic Energy | -7453.02011372 | Eh |
| One Electron Energy | -13572.86920756 | Eh |
| Two Electron Energy | 6119.84909384 | Eh |
| Potential Energy | -4017.22897498 | Eh |
| Kinetic Energy | 2004.21804034 | Eh |
| Virial Ratio | 2.00438719 | |
| Dispersion correction | -0.055160967 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.23925 | -43.32228 | -0.08303 |
| y | 13.37393 | -12.05802 | 1.31591 |
| z | -8.40404 | 6.69351 | -1.71052 |
| μ [Debye] | 5.48958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01093464 | Eh |
| Final Single Point Energy | -2013.06609561 | |
| CPCM Dielectric | -0.06473734 | Eh |
| Nuclear Repulsion | 5440.00917908 | Eh |
| Dispersion correction | -0.055160967 | Eh |
Report data
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