GENERAL INFO
| Title: | Afidopyropen_CONF245_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351808 |
| 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 | 1.318040 |
| O1 | C15 | 1.459141 |
| O2 | C19 | 1.436334 |
| O2 | C28 | 1.326160 |
| O3 | H66 | 0.963179 |
| O3 | C18 | 1.407910 |
| O4 | H67 | 0.963812 |
| O4 | C21 | 1.412767 |
| O5 | C23 | 1.430672 |
| O5 | C34 | 1.325380 |
| O6 | C29 | 1.370673 |
| O6 | C36 | 1.340844 |
| O7 | C28 | 1.209534 |
| O8 | C29 | 1.212606 |
| O9 | C34 | 1.209489 |
| N10 | C43 | 1.328269 |
| N10 | C41 | 1.321934 |
| C11 | C13 | 1.561096 |
| C11 | C22 | 1.539835 |
| C11 | C12 | 1.559051 |
| C11 | C17 | 1.535998 |
| C12 | C14 | 1.563818 |
| C12 | H44 | 1.100543 |
| C12 | C16 | 1.530821 |
| C13 | C15 | 1.538236 |
| C13 | C21 | 1.534954 |
| C13 | H45 | 1.099777 |
| C14 | C19 | 1.542600 |
| C14 | C24 | 1.529741 |
| C14 | C23 | 1.537360 |
| C15 | C25 | 1.521605 |
| C15 | C18 | 1.536560 |
| C16 | H46 | 1.092381 |
| C16 | C18 | 1.519071 |
| C16 | H47 | 1.089905 |
| C17 | C20 | 1.519782 |
| C17 | H48 | 1.096044 |
| C17 | H49 | 1.092399 |
| C18 | H50 | 1.100810 |
| C19 | H51 | 1.094255 |
| C19 | C20 | 1.514816 |
| C20 | H52 | 1.092888 |
| C20 | H53 | 1.093062 |
| C21 | C26 | 1.503090 |
| C21 | H54 | 1.096530 |
| C22 | H55 | 1.084246 |
| C22 | H56 | 1.087803 |
| C22 | H57 | 1.088784 |
| C23 | H59 | 1.094413 |
| C23 | H58 | 1.089721 |
| C24 | H60 | 1.091223 |
| C24 | H61 | 1.086578 |
| C24 | H62 | 1.088977 |
| C25 | H64 | 1.088438 |
| C25 | H63 | 1.087110 |
| C25 | H65 | 1.089696 |
| C26 | C29 | 1.425485 |
| C26 | C27 | 1.365397 |
| C27 | C31 | 1.426930 |
| C28 | C30 | 1.477422 |
| C30 | C32 | 1.510611 |
| C30 | H68 | 1.082328 |
| C30 | C33 | 1.506565 |
| C31 | H69 | 1.080241 |
| C31 | C36 | 1.346596 |
| C32 | H71 | 1.081858 |
| C32 | H70 | 1.082440 |
| C32 | C33 | 1.480466 |
| C33 | H72 | 1.082002 |
| C33 | H73 | 1.082348 |
| C34 | C35 | 1.476639 |
| C35 | C38 | 1.508866 |
| C35 | C37 | 1.508415 |
| C35 | H74 | 1.082252 |
| C36 | C39 | 1.462649 |
| C37 | C38 | 1.480701 |
| C37 | H76 | 1.082331 |
| C37 | H75 | 1.081951 |
| C38 | H77 | 1.082293 |
| C38 | H78 | 1.081961 |
| C39 | C40 | 1.393727 |
| C39 | C41 | 1.395488 |
| C40 | C42 | 1.383094 |
| C40 | H79 | 1.081963 |
| C41 | H80 | 1.084565 |
| C42 | H81 | 1.081176 |
| C42 | C43 | 1.385592 |
| C43 | H82 | 1.083943 |
Solvation input
| CPCM Dielectric | -0.06262787Eh |
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 | -2013.00980310 | Eh |
| Nuclear Repulsion | 5337.39775227 | Eh |
| Electronic Energy | -7350.40755537 | Eh |
| One Electron Energy | -13367.35644588 | Eh |
| Two Electron Energy | 6016.94889050 | Eh |
| Potential Energy | -4017.23524816 | Eh |
| Kinetic Energy | 2004.22544506 | Eh |
| Virial Ratio | 2.00438292 | |
| Dispersion correction | -0.053823083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.34714 | -49.05671 | 0.29043 |
| y | 8.82638 | -7.61946 | 1.20692 |
| z | -8.62360 | 8.21398 | -0.40962 |
| μ [Debye] | 3.32266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0098031 | Eh |
| Final Single Point Energy | -2013.06362618 | |
| CPCM Dielectric | -0.06262787 | Eh |
| Nuclear Repulsion | 5337.39775227 | Eh |
| Dispersion correction | -0.053823083 | Eh |
Report data
This HTML file
