GENERAL INFO
| Title: | Afidopyropen_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351801 |
| 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 | 1.318622 |
| O1 | C15 | 1.459965 |
| O2 | C19 | 1.434094 |
| O2 | C28 | 1.328821 |
| O3 | C18 | 1.407608 |
| O3 | H66 | 0.962852 |
| O4 | C21 | 1.412290 |
| O4 | H67 | 0.963578 |
| O5 | C23 | 1.428881 |
| O5 | C34 | 1.331158 |
| O6 | C36 | 1.340757 |
| O6 | C29 | 1.369826 |
| O7 | C28 | 1.209614 |
| O8 | C29 | 1.212346 |
| O9 | C34 | 1.208981 |
| N10 | C41 | 1.321682 |
| N10 | C43 | 1.328363 |
| C11 | C13 | 1.560214 |
| C11 | C22 | 1.540108 |
| C11 | C12 | 1.559532 |
| C11 | C17 | 1.538052 |
| C12 | C14 | 1.556658 |
| C12 | H44 | 1.098841 |
| C12 | C16 | 1.527691 |
| C13 | C15 | 1.538813 |
| C13 | C21 | 1.535228 |
| C13 | H45 | 1.099704 |
| C14 | C24 | 1.532731 |
| C14 | C19 | 1.537137 |
| C14 | C23 | 1.538794 |
| C15 | C25 | 1.521529 |
| C15 | C18 | 1.538894 |
| C16 | H46 | 1.092756 |
| C16 | C18 | 1.518792 |
| C16 | H47 | 1.091215 |
| C17 | C20 | 1.522320 |
| C17 | H48 | 1.096168 |
| C17 | H49 | 1.092489 |
| C18 | H50 | 1.100710 |
| C19 | C20 | 1.514653 |
| C19 | H51 | 1.093105 |
| C20 | H52 | 1.092553 |
| C20 | H53 | 1.093007 |
| C21 | H54 | 1.096673 |
| C21 | C26 | 1.503316 |
| C22 | H56 | 1.087969 |
| C22 | H55 | 1.084326 |
| C22 | H57 | 1.088809 |
| C23 | H59 | 1.090688 |
| C23 | H58 | 1.089202 |
| C24 | H62 | 1.090818 |
| C24 | H60 | 1.086002 |
| C24 | H61 | 1.091305 |
| C25 | H64 | 1.088287 |
| C25 | H63 | 1.087144 |
| C25 | H65 | 1.089389 |
| C26 | C29 | 1.425015 |
| C26 | C27 | 1.365237 |
| C27 | C31 | 1.427395 |
| C28 | C30 | 1.475920 |
| C30 | C32 | 1.509739 |
| C30 | C33 | 1.508320 |
| C30 | H68 | 1.082266 |
| C31 | H69 | 1.080223 |
| C31 | C36 | 1.347135 |
| C32 | C33 | 1.481652 |
| C32 | H70 | 1.081859 |
| C32 | H71 | 1.082017 |
| C33 | H72 | 1.082038 |
| C33 | H73 | 1.081890 |
| C34 | C35 | 1.475622 |
| C35 | H74 | 1.082209 |
| C35 | C37 | 1.510334 |
| C35 | C38 | 1.508049 |
| C36 | C39 | 1.463925 |
| C37 | H76 | 1.082197 |
| C37 | H75 | 1.081866 |
| C37 | C38 | 1.481690 |
| C38 | H77 | 1.081841 |
| C38 | H78 | 1.082037 |
| C39 | C40 | 1.394427 |
| C39 | C41 | 1.396245 |
| C40 | H79 | 1.081617 |
| C40 | C42 | 1.383198 |
| C41 | H80 | 1.084158 |
| C42 | H81 | 1.081229 |
| C42 | C43 | 1.385095 |
| C43 | H82 | 1.083976 |
Solvation input
| CPCM Dielectric | -0.06274955Eh |
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 | -2013.00915099 | Eh |
| Nuclear Repulsion | 5471.20350847 | Eh |
| Electronic Energy | -7484.21265947 | Eh |
| One Electron Energy | -13634.75718798 | Eh |
| Two Electron Energy | 6150.54452851 | Eh |
| Potential Energy | -4017.21800457 | Eh |
| Kinetic Energy | 2004.20885358 | Eh |
| Virial Ratio | 2.00439091 | |
| Dispersion correction | -0.056251861 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.67008 | -40.56309 | -0.89302 |
| y | 12.17949 | -12.43527 | -0.25578 |
| z | -8.02804 | 7.08391 | -0.94413 |
| μ [Debye] | 3.36659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00915099 | Eh |
| Final Single Point Energy | -2013.06540285 | |
| CPCM Dielectric | -0.06274955 | Eh |
| Nuclear Repulsion | 5471.20350847 | Eh |
| Dispersion correction | -0.056251861 | Eh |
Report data
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