GENERAL INFO
| Title: | Afidopyropen_CONF219_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351786 |
| 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 | 1.318592 |
| O1 | C15 | 1.457610 |
| O2 | C19 | 1.435799 |
| O2 | C28 | 1.325323 |
| O3 | C18 | 1.411004 |
| O3 | H66 | 0.964337 |
| O4 | C21 | 1.415139 |
| O4 | H67 | 0.963666 |
| O5 | C23 | 1.428268 |
| O5 | C34 | 1.324343 |
| O6 | C36 | 1.343139 |
| O6 | C29 | 1.371302 |
| O7 | C28 | 1.212593 |
| O8 | C29 | 1.216117 |
| O9 | C34 | 1.212439 |
| N10 | C41 | 1.323353 |
| N10 | C43 | 1.329734 |
| C11 | C13 | 1.560633 |
| C11 | C22 | 1.539677 |
| C11 | C12 | 1.556812 |
| C11 | C17 | 1.538405 |
| C12 | C14 | 1.555147 |
| C12 | H44 | 1.098093 |
| C12 | C16 | 1.527207 |
| C13 | C15 | 1.538701 |
| C13 | C21 | 1.534985 |
| C13 | H45 | 1.099431 |
| C14 | C24 | 1.533650 |
| C14 | C19 | 1.537736 |
| C14 | C23 | 1.534590 |
| C15 | C25 | 1.522089 |
| C15 | C18 | 1.537279 |
| C16 | H46 | 1.094044 |
| C16 | C18 | 1.520355 |
| C16 | H47 | 1.091170 |
| C17 | C20 | 1.522475 |
| C17 | H48 | 1.095730 |
| C17 | H49 | 1.092265 |
| C18 | H50 | 1.095902 |
| C19 | C20 | 1.514770 |
| C19 | H51 | 1.092384 |
| C20 | H52 | 1.092382 |
| C20 | H53 | 1.092740 |
| C21 | H54 | 1.096157 |
| C21 | C26 | 1.503476 |
| C22 | H57 | 1.083931 |
| C22 | H55 | 1.087934 |
| C22 | H56 | 1.088749 |
| C23 | H58 | 1.092668 |
| C23 | H59 | 1.091902 |
| C24 | H62 | 1.086343 |
| C24 | H60 | 1.091499 |
| C24 | H61 | 1.090036 |
| C25 | H65 | 1.088042 |
| C25 | H64 | 1.087370 |
| C25 | H63 | 1.090139 |
| C26 | C29 | 1.422999 |
| C26 | C27 | 1.366680 |
| C27 | C31 | 1.426548 |
| C28 | C30 | 1.474810 |
| C30 | C32 | 1.510920 |
| C30 | C33 | 1.508410 |
| C30 | H68 | 1.081905 |
| C31 | H69 | 1.080109 |
| C31 | C36 | 1.345949 |
| C32 | C33 | 1.480807 |
| C32 | H71 | 1.081566 |
| C32 | H70 | 1.082194 |
| C33 | H72 | 1.081552 |
| C33 | H73 | 1.081561 |
| C34 | C35 | 1.474603 |
| C35 | H74 | 1.081897 |
| C35 | C37 | 1.511661 |
| C35 | C38 | 1.508273 |
| C36 | C39 | 1.462439 |
| C37 | H76 | 1.081913 |
| C37 | C38 | 1.480881 |
| C37 | H75 | 1.081542 |
| C38 | H77 | 1.082031 |
| C38 | H78 | 1.081564 |
| C39 | C40 | 1.393742 |
| C39 | C41 | 1.394609 |
| C40 | H79 | 1.081505 |
| C40 | C42 | 1.382926 |
| C41 | H80 | 1.083718 |
| C42 | H81 | 1.080822 |
| C42 | C43 | 1.384772 |
| C43 | H82 | 1.083151 |
Solvation input
| CPCM Dielectric | -0.08165653Eh |
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 | -2013.00344698 | Eh |
| Nuclear Repulsion | 5448.15837616 | Eh |
| Electronic Energy | -7461.16182314 | Eh |
| One Electron Energy | -13587.91289976 | Eh |
| Two Electron Energy | 6126.75107662 | Eh |
| Potential Energy | -4017.21722539 | Eh |
| Kinetic Energy | 2004.21377840 | Eh |
| Virial Ratio | 2.00438559 | |
| Dispersion correction | -0.055033807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.14129 | -41.17030 | -0.02901 |
| y | 15.42057 | -13.65216 | 1.76841 |
| z | -6.19135 | 5.55479 | -0.63656 |
| μ [Debye] | 4.77785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00344698 | Eh |
| Final Single Point Energy | -2013.05848079 | |
| CPCM Dielectric | -0.08165653 | Eh |
| Nuclear Repulsion | 5448.15837616 | Eh |
| Dispersion correction | -0.055033807 | Eh |
Report data
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