GENERAL INFO
| Title: | Afidopyropen_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351790 |
| 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 | 1.319106 |
| O1 | C15 | 1.459906 |
| O2 | C28 | 1.326659 |
| O2 | C19 | 1.437667 |
| O3 | C18 | 1.410560 |
| O3 | H66 | 0.963136 |
| O4 | C21 | 1.415094 |
| O4 | H67 | 0.963484 |
| O5 | C23 | 1.429292 |
| O5 | C34 | 1.326492 |
| O6 | C36 | 1.343320 |
| O6 | C29 | 1.370583 |
| O7 | C28 | 1.212182 |
| O8 | C29 | 1.215976 |
| O9 | C34 | 1.211863 |
| N10 | C41 | 1.325833 |
| N10 | C43 | 1.327936 |
| C11 | C13 | 1.560897 |
| C11 | C22 | 1.539338 |
| C11 | C12 | 1.558237 |
| C11 | C17 | 1.537405 |
| C12 | C16 | 1.527923 |
| C12 | C14 | 1.553679 |
| C12 | H44 | 1.099090 |
| C13 | C15 | 1.538982 |
| C13 | C21 | 1.534986 |
| C13 | H45 | 1.099489 |
| C14 | C24 | 1.532417 |
| C14 | C19 | 1.537970 |
| C14 | C23 | 1.539646 |
| C15 | C25 | 1.521485 |
| C15 | C18 | 1.538836 |
| C16 | H47 | 1.089866 |
| C16 | H46 | 1.092288 |
| C16 | C18 | 1.517420 |
| C17 | C20 | 1.521446 |
| C17 | H49 | 1.092311 |
| C17 | H48 | 1.095944 |
| C18 | H50 | 1.100329 |
| C19 | C20 | 1.514550 |
| C19 | H51 | 1.092442 |
| C20 | H52 | 1.092200 |
| C20 | H53 | 1.092860 |
| C21 | H54 | 1.096128 |
| C21 | C26 | 1.503733 |
| C22 | H56 | 1.084207 |
| C22 | H57 | 1.087708 |
| C22 | H55 | 1.088369 |
| C23 | H59 | 1.089047 |
| C23 | H58 | 1.090825 |
| C24 | H60 | 1.090145 |
| C24 | H61 | 1.086506 |
| C24 | H62 | 1.090940 |
| C25 | H65 | 1.087753 |
| C25 | H64 | 1.086797 |
| C25 | H63 | 1.088896 |
| C26 | C29 | 1.422864 |
| C26 | C27 | 1.366315 |
| C27 | C31 | 1.426332 |
| C28 | C30 | 1.474933 |
| C30 | C32 | 1.509015 |
| C30 | H68 | 1.081961 |
| C30 | C33 | 1.508593 |
| C31 | H69 | 1.079963 |
| C31 | C36 | 1.346610 |
| C32 | H70 | 1.082002 |
| C32 | H71 | 1.081393 |
| C32 | C33 | 1.479944 |
| C33 | H72 | 1.081388 |
| C33 | H73 | 1.082030 |
| C34 | C35 | 1.475162 |
| C35 | C37 | 1.508207 |
| C35 | H74 | 1.081892 |
| C35 | C38 | 1.511627 |
| C36 | C39 | 1.463794 |
| C37 | H75 | 1.081529 |
| C37 | H76 | 1.081721 |
| C37 | C38 | 1.480893 |
| C38 | H77 | 1.082226 |
| C38 | H78 | 1.081408 |
| C39 | C41 | 1.395706 |
| C39 | C40 | 1.394362 |
| C40 | H79 | 1.081708 |
| C40 | C42 | 1.380862 |
| C41 | H80 | 1.082423 |
| C42 | H81 | 1.080738 |
| C42 | C43 | 1.385877 |
| C43 | H82 | 1.083235 |
Solvation input
| CPCM Dielectric | -0.07881262Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.00327124 | Eh |
| Nuclear Repulsion | 5464.38214905 | Eh |
| Electronic Energy | -7477.38542029 | Eh |
| One Electron Energy | -13621.00073168 | Eh |
| Two Electron Energy | 6143.61531139 | Eh |
| Potential Energy | -4017.20543823 | Eh |
| Kinetic Energy | 2004.20216699 | Eh |
| Virial Ratio | 2.00439133 | |
| Dispersion correction | -0.055110647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.71619 | -42.87681 | 0.83938 |
| y | 11.09139 | -11.54606 | -0.45467 |
| z | -5.87515 | 4.18325 | -1.69190 |
| μ [Debye] | 4.93778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00327124 | Eh |
| Final Single Point Energy | -2013.05838189 | |
| CPCM Dielectric | -0.07881262 | Eh |
| Nuclear Repulsion | 5464.38214905 | Eh |
| Dispersion correction | -0.055110647 | Eh |
Report data
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