GENERAL INFO
| Title: | Afidopyropen_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351829 |
| 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 | 1.321745 |
| O1 | C15 | 1.458202 |
| O2 | C19 | 1.428778 |
| O2 | C28 | 1.337642 |
| O3 | C18 | 1.401252 |
| O3 | H66 | 0.960660 |
| O4 | C21 | 1.407312 |
| O4 | H67 | 0.963513 |
| O5 | C23 | 1.419949 |
| O5 | C34 | 1.339209 |
| O6 | C29 | 1.377386 |
| O6 | C36 | 1.337418 |
| O7 | C28 | 1.202971 |
| O8 | C29 | 1.204142 |
| O9 | C34 | 1.200685 |
| N10 | C41 | 1.319319 |
| N10 | C43 | 1.325579 |
| C11 | C13 | 1.559570 |
| C11 | C22 | 1.541276 |
| C11 | C12 | 1.557381 |
| C11 | C17 | 1.538202 |
| C12 | C16 | 1.527728 |
| C12 | C14 | 1.554062 |
| C12 | H44 | 1.098767 |
| C13 | C15 | 1.538240 |
| C13 | C21 | 1.535447 |
| C13 | H45 | 1.100745 |
| C14 | C19 | 1.540455 |
| C14 | C24 | 1.532894 |
| C14 | C23 | 1.536238 |
| C15 | C25 | 1.521736 |
| C15 | C18 | 1.537113 |
| C16 | H47 | 1.090840 |
| C16 | H46 | 1.093007 |
| C16 | C18 | 1.518197 |
| C17 | C20 | 1.522944 |
| C17 | H49 | 1.092044 |
| C17 | H48 | 1.096804 |
| C18 | H50 | 1.103282 |
| C19 | C20 | 1.515495 |
| C19 | H51 | 1.092967 |
| C20 | H52 | 1.092516 |
| C20 | H53 | 1.092587 |
| C21 | H54 | 1.098542 |
| C21 | C26 | 1.502697 |
| C22 | H56 | 1.088043 |
| C22 | H55 | 1.083673 |
| C22 | H57 | 1.088557 |
| C23 | H59 | 1.093639 |
| C23 | H58 | 1.091175 |
| C24 | H62 | 1.090869 |
| C24 | H61 | 1.090438 |
| C24 | H60 | 1.085563 |
| C25 | H65 | 1.088286 |
| C25 | H64 | 1.086068 |
| C25 | H63 | 1.088531 |
| C26 | C29 | 1.432146 |
| C26 | C27 | 1.360688 |
| C27 | C31 | 1.428385 |
| C28 | C30 | 1.478277 |
| C30 | H68 | 1.082262 |
| C30 | C33 | 1.511863 |
| C30 | C32 | 1.503686 |
| C31 | H69 | 1.079076 |
| C31 | C36 | 1.347803 |
| C32 | C33 | 1.481507 |
| C32 | H70 | 1.081427 |
| C32 | H71 | 1.081559 |
| C33 | H72 | 1.081448 |
| C33 | H73 | 1.081647 |
| C34 | C35 | 1.479618 |
| C35 | H74 | 1.081847 |
| C35 | C38 | 1.507296 |
| C35 | C37 | 1.506460 |
| C36 | C39 | 1.464086 |
| C37 | H76 | 1.080545 |
| C37 | H75 | 1.081351 |
| C37 | C38 | 1.483407 |
| C38 | H77 | 1.081384 |
| C38 | H78 | 1.081823 |
| C39 | C40 | 1.393625 |
| C39 | C41 | 1.396162 |
| C40 | H79 | 1.081253 |
| C40 | C42 | 1.382785 |
| C41 | H80 | 1.084831 |
| C42 | H81 | 1.080985 |
| C42 | C43 | 1.386302 |
| C43 | H82 | 1.084016 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96404707 | Eh |
| Nuclear Repulsion | 5456.08438017 | Eh |
| Electronic Energy | -7469.04842724 | Eh |
| One Electron Energy | -13604.75276794 | Eh |
| Two Electron Energy | 6135.70434071 | Eh |
| Potential Energy | -4017.30146569 | Eh |
| Kinetic Energy | 2004.33741862 | Eh |
| Virial Ratio | 2.00430398 | |
| Dispersion correction | -0.055379371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.06508 | -40.69944 | -0.63435 |
| y | 10.04227 | -10.19986 | -0.15759 |
| z | -5.51930 | 5.66881 | 0.14951 |
| μ [Debye] | 1.70432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96404707 | Eh |
| Final Single Point Energy | -2013.01942644 | |
| Nuclear Repulsion | 5456.08438017 | Eh |
| Dispersion correction | -0.055379371 | Eh |
Report data
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