GENERAL INFO
| Title: | Afidopyropen_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351814 |
| 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 | 1.317719 |
| O1 | C15 | 1.455961 |
| O2 | C19 | 1.434521 |
| O2 | C28 | 1.328750 |
| O3 | H66 | 0.964066 |
| O3 | C18 | 1.407731 |
| O4 | C21 | 1.412483 |
| O4 | H67 | 0.964026 |
| O5 | C23 | 1.428796 |
| O5 | C34 | 1.331096 |
| O6 | C36 | 1.340999 |
| O6 | C29 | 1.370624 |
| O7 | C28 | 1.209837 |
| O8 | C29 | 1.213010 |
| O9 | C34 | 1.209136 |
| N10 | C41 | 1.324557 |
| N10 | C43 | 1.326404 |
| C11 | C22 | 1.540097 |
| C11 | C13 | 1.561109 |
| C11 | C12 | 1.560623 |
| C11 | C17 | 1.538093 |
| C12 | C14 | 1.557001 |
| C12 | H44 | 1.098857 |
| C12 | C16 | 1.528387 |
| C13 | C15 | 1.538726 |
| C13 | C21 | 1.535872 |
| C13 | H45 | 1.099391 |
| C14 | C24 | 1.531885 |
| C14 | C19 | 1.537023 |
| C14 | C23 | 1.539024 |
| C15 | C25 | 1.522577 |
| C15 | C18 | 1.537923 |
| C16 | H46 | 1.093885 |
| C16 | C18 | 1.521411 |
| C16 | H47 | 1.091263 |
| C17 | C20 | 1.522706 |
| C17 | H49 | 1.092533 |
| C17 | H48 | 1.096223 |
| C18 | H50 | 1.096263 |
| C19 | C20 | 1.514710 |
| C19 | H51 | 1.093135 |
| C20 | H52 | 1.092662 |
| C20 | H53 | 1.092974 |
| C21 | H54 | 1.096813 |
| C21 | C26 | 1.503929 |
| C22 | H56 | 1.088183 |
| C22 | H55 | 1.084488 |
| C22 | H57 | 1.088871 |
| C23 | H59 | 1.090456 |
| C23 | H58 | 1.089112 |
| C24 | H60 | 1.090954 |
| C24 | H62 | 1.090980 |
| C24 | H61 | 1.085750 |
| C25 | H64 | 1.088418 |
| C25 | H63 | 1.087381 |
| C25 | H65 | 1.090433 |
| C26 | C29 | 1.425244 |
| C26 | C27 | 1.365538 |
| C27 | C31 | 1.426967 |
| C28 | C30 | 1.475897 |
| C30 | C32 | 1.509361 |
| C30 | C33 | 1.508421 |
| C30 | H68 | 1.082199 |
| C31 | H69 | 1.080021 |
| C31 | C36 | 1.346738 |
| C32 | C33 | 1.481590 |
| C32 | H70 | 1.081703 |
| C32 | H71 | 1.081933 |
| C33 | H72 | 1.081975 |
| C33 | H73 | 1.081809 |
| C34 | C35 | 1.475656 |
| C35 | H74 | 1.082090 |
| C35 | C37 | 1.509629 |
| C35 | C38 | 1.508613 |
| C36 | C39 | 1.464160 |
| C37 | H76 | 1.082015 |
| C37 | H75 | 1.081866 |
| C37 | C38 | 1.481406 |
| C38 | H77 | 1.081914 |
| C38 | H78 | 1.082019 |
| C39 | C41 | 1.396625 |
| C39 | C40 | 1.394485 |
| C40 | H79 | 1.081964 |
| C40 | C42 | 1.381004 |
| C41 | H80 | 1.083163 |
| C42 | H81 | 1.081133 |
| C42 | C43 | 1.386646 |
| C43 | H82 | 1.084020 |
Solvation input
| CPCM Dielectric | -0.06760411Eh |
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 | -2013.00813033 | Eh |
| Nuclear Repulsion | 5469.22924408 | Eh |
| Electronic Energy | -7482.23737441 | Eh |
| One Electron Energy | -13630.79869353 | Eh |
| Two Electron Energy | 6148.56131912 | Eh |
| Potential Energy | -4017.21090356 | Eh |
| Kinetic Energy | 2004.20277323 | Eh |
| Virial Ratio | 2.00439345 | |
| Dispersion correction | -0.056125359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.79416 | -40.75604 | 0.03812 |
| y | 13.48031 | -12.74222 | 0.73809 |
| z | -11.67121 | 8.42488 | -3.24633 |
| μ [Debye] | 8.46267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00813033 | Eh |
| Final Single Point Energy | -2013.06425569 | |
| CPCM Dielectric | -0.06760411 | Eh |
| Nuclear Repulsion | 5469.22924408 | Eh |
| Dispersion correction | -0.056125359 | Eh |
Report data
This HTML file
