GENERAL INFO
| Title: | Afidopyropen_CONF303_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351777 |
| 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 | 1.318734 |
| O1 | C15 | 1.458059 |
| O2 | C19 | 1.437373 |
| O2 | C28 | 1.325901 |
| O3 | C18 | 1.411508 |
| O3 | H66 | 0.964605 |
| O4 | C21 | 1.415083 |
| O4 | H67 | 0.963913 |
| O5 | C23 | 1.428838 |
| O5 | C34 | 1.324880 |
| O6 | C36 | 1.343402 |
| O6 | C29 | 1.370850 |
| O7 | C28 | 1.212575 |
| O8 | C29 | 1.217009 |
| O9 | C34 | 1.211989 |
| N10 | C41 | 1.325240 |
| N10 | C43 | 1.328405 |
| C11 | C13 | 1.560572 |
| C11 | C22 | 1.539984 |
| C11 | C12 | 1.557451 |
| C11 | C17 | 1.537777 |
| C12 | C16 | 1.527822 |
| C12 | C14 | 1.554692 |
| C12 | H44 | 1.098385 |
| C13 | C15 | 1.538762 |
| C13 | C21 | 1.535070 |
| C13 | H45 | 1.099426 |
| C14 | C24 | 1.532549 |
| C14 | C19 | 1.539150 |
| C14 | C23 | 1.536143 |
| C15 | C25 | 1.521747 |
| C15 | C18 | 1.537313 |
| C16 | H46 | 1.093916 |
| C16 | H47 | 1.090375 |
| C16 | C18 | 1.520077 |
| C17 | C20 | 1.522106 |
| C17 | H49 | 1.092274 |
| C17 | H48 | 1.095924 |
| C18 | H50 | 1.096241 |
| C19 | C20 | 1.515029 |
| C19 | H51 | 1.092515 |
| C20 | H52 | 1.092463 |
| C20 | H53 | 1.092572 |
| C21 | H54 | 1.096365 |
| C21 | C26 | 1.503627 |
| C22 | H56 | 1.087873 |
| C22 | H55 | 1.083939 |
| C22 | H57 | 1.088768 |
| C23 | H58 | 1.092331 |
| C23 | H59 | 1.089139 |
| C24 | H60 | 1.086625 |
| C24 | H61 | 1.091569 |
| C24 | H62 | 1.090365 |
| C25 | H63 | 1.087987 |
| C25 | H65 | 1.087707 |
| C25 | H64 | 1.090226 |
| C26 | C29 | 1.423158 |
| C26 | C27 | 1.367110 |
| C27 | C31 | 1.425987 |
| C28 | C30 | 1.474992 |
| C30 | H68 | 1.081931 |
| C30 | C32 | 1.509759 |
| C30 | C33 | 1.510091 |
| C31 | H69 | 1.080190 |
| C31 | C36 | 1.345868 |
| C32 | C33 | 1.480554 |
| C32 | H71 | 1.081565 |
| C32 | H70 | 1.082017 |
| C33 | H72 | 1.081539 |
| C33 | H73 | 1.081503 |
| C34 | C35 | 1.475087 |
| C35 | C38 | 1.510900 |
| C35 | H74 | 1.081843 |
| C35 | C37 | 1.509864 |
| C36 | C39 | 1.462459 |
| C37 | C38 | 1.480536 |
| C37 | H76 | 1.081614 |
| C37 | H75 | 1.081635 |
| C38 | H77 | 1.082256 |
| C38 | H78 | 1.081619 |
| C39 | C41 | 1.394953 |
| C39 | C40 | 1.393315 |
| C40 | H79 | 1.082075 |
| C40 | C42 | 1.381558 |
| C41 | H80 | 1.082899 |
| C42 | H81 | 1.080643 |
| C42 | C43 | 1.385800 |
| C43 | H82 | 1.083167 |
Solvation input
| CPCM Dielectric | -0.08420166Eh |
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 | -2013.00200382 | Eh |
| Nuclear Repulsion | 5475.91806968 | Eh |
| Electronic Energy | -7488.92007350 | Eh |
| One Electron Energy | -13643.72994613 | Eh |
| Two Electron Energy | 6154.80987263 | Eh |
| Potential Energy | -4017.20024790 | Eh |
| Kinetic Energy | 2004.19824408 | Eh |
| Virial Ratio | 2.00439266 | |
| Dispersion correction | -0.055794472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.84995 | -42.33453 | 1.51542 |
| y | 13.53371 | -13.16905 | 0.36465 |
| z | -6.36553 | 5.01276 | -1.35276 |
| μ [Debye] | 5.24587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00200382 | Eh |
| Final Single Point Energy | -2013.05779829 | |
| CPCM Dielectric | -0.08420166 | Eh |
| Nuclear Repulsion | 5475.91806968 | Eh |
| Dispersion correction | -0.055794472 | Eh |
Report data
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