GENERAL INFO
| Title: | Afidopyropen_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351821 |
| 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 | 1.317685 |
| O1 | C15 | 1.457507 |
| O2 | C28 | 1.328409 |
| O2 | C19 | 1.436869 |
| O3 | C18 | 1.407457 |
| O3 | H66 | 0.963088 |
| O4 | C21 | 1.412896 |
| O4 | H67 | 0.963874 |
| O5 | C23 | 1.427837 |
| O5 | C34 | 1.327647 |
| O6 | C36 | 1.340949 |
| O6 | C29 | 1.370176 |
| O7 | C28 | 1.209309 |
| O8 | C29 | 1.213072 |
| O9 | C34 | 1.209061 |
| N10 | C41 | 1.322199 |
| N10 | C43 | 1.328216 |
| C11 | C13 | 1.561912 |
| C11 | C22 | 1.539104 |
| C11 | C12 | 1.557448 |
| C11 | C17 | 1.537888 |
| C12 | C16 | 1.527043 |
| C12 | C14 | 1.552985 |
| C12 | H44 | 1.098861 |
| C13 | C15 | 1.541792 |
| C13 | C21 | 1.534598 |
| C13 | H45 | 1.099515 |
| C14 | C24 | 1.532043 |
| C14 | C19 | 1.539511 |
| C14 | C23 | 1.538969 |
| C15 | C18 | 1.531272 |
| C15 | C25 | 1.522607 |
| C16 | H47 | 1.091053 |
| C16 | C18 | 1.521597 |
| C16 | H46 | 1.092447 |
| C17 | C20 | 1.522393 |
| C17 | H49 | 1.092597 |
| C17 | H48 | 1.096084 |
| C18 | H50 | 1.101783 |
| C19 | C20 | 1.515179 |
| C19 | H51 | 1.092406 |
| C20 | H52 | 1.092563 |
| C20 | H53 | 1.093077 |
| C21 | H54 | 1.096736 |
| C21 | C26 | 1.503127 |
| C22 | H55 | 1.087868 |
| C22 | H57 | 1.084496 |
| C22 | H56 | 1.088735 |
| C23 | H59 | 1.089523 |
| C23 | H58 | 1.092007 |
| C24 | H60 | 1.090441 |
| C24 | H61 | 1.086674 |
| C24 | H62 | 1.091199 |
| C25 | H63 | 1.088443 |
| C25 | H65 | 1.087195 |
| C25 | H64 | 1.089133 |
| C26 | C29 | 1.424844 |
| C26 | C27 | 1.365724 |
| C27 | C31 | 1.427552 |
| C28 | C30 | 1.476303 |
| C30 | C32 | 1.508871 |
| C30 | H68 | 1.082244 |
| C30 | C33 | 1.508821 |
| C31 | H69 | 1.080267 |
| C31 | C36 | 1.346278 |
| C32 | H71 | 1.081827 |
| C32 | H70 | 1.082320 |
| C32 | C33 | 1.480103 |
| C33 | H72 | 1.081812 |
| C33 | H73 | 1.082312 |
| C34 | C35 | 1.476603 |
| C35 | C37 | 1.508594 |
| C35 | H74 | 1.082245 |
| C35 | C38 | 1.510749 |
| C36 | C39 | 1.462968 |
| C37 | H75 | 1.081959 |
| C37 | H76 | 1.081889 |
| C37 | C38 | 1.481093 |
| C38 | H77 | 1.082301 |
| C38 | H78 | 1.081939 |
| C39 | C40 | 1.393938 |
| C39 | C41 | 1.395375 |
| C40 | H79 | 1.081837 |
| C40 | C42 | 1.383000 |
| C41 | H80 | 1.084541 |
| C42 | H81 | 1.081211 |
| C42 | C43 | 1.385708 |
| C43 | H82 | 1.083943 |
Solvation input
| CPCM Dielectric | -0.06130268Eh |
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 | -2013.00970088 | Eh |
| Nuclear Repulsion | 5470.71498815 | Eh |
| Electronic Energy | -7483.72468903 | Eh |
| One Electron Energy | -13634.14848655 | Eh |
| Two Electron Energy | 6150.42379752 | Eh |
| Potential Energy | -4017.23108114 | Eh |
| Kinetic Energy | 2004.22138026 | Eh |
| Virial Ratio | 2.00438491 | |
| Dispersion correction | -0.055205308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.90111 | -42.56429 | 1.33682 |
| y | 12.34766 | -11.87470 | 0.47296 |
| z | -3.16309 | 3.21156 | 0.04847 |
| μ [Debye] | 3.60643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00970088 | Eh |
| Final Single Point Energy | -2013.06490618 | |
| CPCM Dielectric | -0.06130268 | Eh |
| Nuclear Repulsion | 5470.71498815 | Eh |
| Dispersion correction | -0.055205308 | Eh |
Report data
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