GENERAL INFO
| Title: | Afidopyropen_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351804 |
| 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 | 1.317933 |
| O1 | C15 | 1.457488 |
| O2 | C19 | 1.434406 |
| O2 | C28 | 1.328763 |
| O3 | C18 | 1.408172 |
| O3 | H66 | 0.962853 |
| O4 | C21 | 1.412530 |
| O4 | H67 | 0.963858 |
| O5 | C23 | 1.428766 |
| O5 | C34 | 1.330986 |
| O6 | C36 | 1.340875 |
| O6 | C29 | 1.369674 |
| O7 | C28 | 1.209849 |
| O8 | C29 | 1.212794 |
| O9 | C34 | 1.208999 |
| N10 | C41 | 1.321614 |
| N10 | C43 | 1.328489 |
| C11 | C13 | 1.560777 |
| C11 | C22 | 1.540047 |
| C11 | C12 | 1.559914 |
| C11 | C17 | 1.538235 |
| C12 | C14 | 1.556241 |
| C12 | H44 | 1.099016 |
| C12 | C16 | 1.527245 |
| C13 | C15 | 1.540563 |
| C13 | C21 | 1.535430 |
| C13 | H45 | 1.099358 |
| C14 | C24 | 1.532212 |
| C14 | C19 | 1.536878 |
| C14 | C23 | 1.538453 |
| C15 | C25 | 1.523214 |
| C15 | C18 | 1.531517 |
| C16 | H46 | 1.092416 |
| C16 | C18 | 1.522721 |
| C16 | H47 | 1.092670 |
| C17 | C20 | 1.522660 |
| C17 | H48 | 1.096174 |
| C17 | H49 | 1.092475 |
| C18 | H50 | 1.101160 |
| C19 | C20 | 1.514693 |
| C19 | H51 | 1.093100 |
| C20 | H52 | 1.092582 |
| C20 | H53 | 1.093009 |
| C21 | H54 | 1.096825 |
| C21 | C26 | 1.503076 |
| C22 | H56 | 1.084381 |
| C22 | H57 | 1.087982 |
| C22 | H55 | 1.088919 |
| C23 | H59 | 1.090644 |
| C23 | H58 | 1.089208 |
| C24 | H62 | 1.091009 |
| C24 | H61 | 1.091244 |
| C24 | H60 | 1.085917 |
| C25 | H64 | 1.088433 |
| C25 | H63 | 1.087212 |
| C25 | H65 | 1.089105 |
| C26 | C29 | 1.424524 |
| C26 | C27 | 1.365497 |
| C27 | C31 | 1.427293 |
| C28 | C30 | 1.475827 |
| C30 | C32 | 1.509513 |
| C30 | C33 | 1.508391 |
| C30 | H68 | 1.082265 |
| C31 | H69 | 1.080013 |
| C31 | C36 | 1.347122 |
| C32 | C33 | 1.481636 |
| C32 | H70 | 1.081831 |
| C32 | H71 | 1.081972 |
| C33 | H72 | 1.082019 |
| C33 | H73 | 1.081885 |
| C34 | C35 | 1.475530 |
| C35 | H74 | 1.082165 |
| C35 | C37 | 1.509973 |
| C35 | C38 | 1.508431 |
| C36 | C39 | 1.464314 |
| C37 | H76 | 1.082177 |
| C37 | H75 | 1.081901 |
| C37 | C38 | 1.481544 |
| C38 | H77 | 1.081973 |
| C38 | H78 | 1.082078 |
| C39 | C40 | 1.394560 |
| C39 | C41 | 1.396475 |
| C40 | H79 | 1.081443 |
| C40 | C42 | 1.383315 |
| C41 | H80 | 1.083977 |
| C42 | H81 | 1.081177 |
| C42 | C43 | 1.384863 |
| C43 | H82 | 1.083963 |
Solvation input
| CPCM Dielectric | -0.06540880Eh |
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 | -2013.00795322 | Eh |
| Nuclear Repulsion | 5471.58902923 | Eh |
| Electronic Energy | -7484.59698245 | Eh |
| One Electron Energy | -13635.86646778 | Eh |
| Two Electron Energy | 6151.26948534 | Eh |
| Potential Energy | -4017.21851702 | Eh |
| Kinetic Energy | 2004.21056380 | Eh |
| Virial Ratio | 2.00438945 | |
| Dispersion correction | -0.056055383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.88141 | -40.65752 | 0.22389 |
| y | 12.25512 | -12.49123 | -0.23611 |
| z | -8.34238 | 7.00042 | -1.34196 |
| μ [Debye] | 3.50983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00795322 | Eh |
| Final Single Point Energy | -2013.0640086 | |
| CPCM Dielectric | -0.0654088 | Eh |
| Nuclear Repulsion | 5471.58902923 | Eh |
| Dispersion correction | -0.056055383 | Eh |
Report data
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