GENERAL INFO
| Title: | Afidopyropen_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351787 |
| 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 | 1.319059 |
| O1 | C15 | 1.459971 |
| O2 | C19 | 1.438341 |
| O2 | C28 | 1.328017 |
| O3 | C18 | 1.410694 |
| O3 | H66 | 0.963235 |
| O4 | C21 | 1.415263 |
| O4 | H67 | 0.963699 |
| O5 | C23 | 1.428659 |
| O5 | C34 | 1.325971 |
| O6 | C29 | 1.370233 |
| O6 | C36 | 1.343225 |
| O7 | C28 | 1.212164 |
| O8 | C29 | 1.216084 |
| O9 | C34 | 1.212439 |
| N10 | C41 | 1.322964 |
| N10 | C43 | 1.329963 |
| C11 | C13 | 1.560371 |
| C11 | C22 | 1.540448 |
| C11 | C12 | 1.557339 |
| C11 | C17 | 1.538261 |
| C12 | C16 | 1.526651 |
| C12 | C14 | 1.554949 |
| C12 | H44 | 1.098343 |
| C13 | C15 | 1.539057 |
| C13 | C21 | 1.535132 |
| C13 | H45 | 1.099564 |
| C14 | C19 | 1.539980 |
| C14 | C24 | 1.533585 |
| C14 | C23 | 1.535579 |
| C15 | C25 | 1.521229 |
| C15 | C18 | 1.537740 |
| C16 | H47 | 1.091077 |
| C16 | H46 | 1.093171 |
| C16 | C18 | 1.517895 |
| C17 | C20 | 1.522816 |
| C17 | H49 | 1.092212 |
| C17 | H48 | 1.095701 |
| C18 | H50 | 1.100288 |
| C19 | C20 | 1.514387 |
| C19 | H51 | 1.092254 |
| C20 | H52 | 1.092318 |
| C20 | H53 | 1.092544 |
| C21 | H54 | 1.096121 |
| C21 | C26 | 1.503495 |
| C22 | H56 | 1.087810 |
| C22 | H55 | 1.083824 |
| C22 | H57 | 1.088759 |
| C23 | H59 | 1.091653 |
| C23 | H58 | 1.090639 |
| C24 | H62 | 1.090288 |
| C24 | H61 | 1.091276 |
| C24 | H60 | 1.086021 |
| C25 | H65 | 1.088350 |
| C25 | H64 | 1.086923 |
| C25 | H63 | 1.089327 |
| C26 | C29 | 1.422740 |
| C26 | C27 | 1.366162 |
| C27 | C31 | 1.426328 |
| C28 | C30 | 1.474194 |
| C30 | H68 | 1.081876 |
| C30 | C33 | 1.512448 |
| C30 | C32 | 1.505699 |
| C31 | H69 | 1.079860 |
| C31 | C36 | 1.346901 |
| C32 | C33 | 1.480209 |
| C32 | H70 | 1.082054 |
| C32 | H71 | 1.081375 |
| C33 | H72 | 1.081447 |
| C33 | H73 | 1.082149 |
| C34 | C35 | 1.474422 |
| C35 | H74 | 1.082028 |
| C35 | C38 | 1.509879 |
| C35 | C37 | 1.509414 |
| C36 | C39 | 1.463862 |
| C37 | H76 | 1.081902 |
| C37 | H75 | 1.081577 |
| C37 | C38 | 1.480753 |
| C38 | H77 | 1.081801 |
| C38 | H78 | 1.081592 |
| C39 | C40 | 1.394486 |
| C39 | C41 | 1.395602 |
| C40 | H79 | 1.081119 |
| C40 | C42 | 1.383138 |
| C41 | H80 | 1.083184 |
| C42 | H81 | 1.080788 |
| C42 | C43 | 1.384135 |
| C43 | H82 | 1.083157 |
Solvation input
| CPCM Dielectric | -0.07688655Eh |
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 | -2013.00413728 | Eh |
| Nuclear Repulsion | 5451.65689624 | Eh |
| Electronic Energy | -7464.66103352 | Eh |
| One Electron Energy | -13595.72406835 | Eh |
| Two Electron Energy | 6131.06303483 | Eh |
| Potential Energy | -4017.20120170 | Eh |
| Kinetic Energy | 2004.19706442 | Eh |
| Virial Ratio | 2.00439431 | |
| Dispersion correction | -0.055389960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.11844 | -41.10362 | -0.98519 |
| y | 10.58887 | -10.72168 | -0.13282 |
| z | -5.53325 | 5.38281 | -0.15044 |
| μ [Debye] | 2.55557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00413728 | Eh |
| Final Single Point Energy | -2013.05952724 | |
| CPCM Dielectric | -0.07688655 | Eh |
| Nuclear Repulsion | 5451.65689624 | Eh |
| Dispersion correction | -0.055389960 | Eh |
Report data
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