GENERAL INFO
| Title: | polyoxin_CONF209_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467142 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H24N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.437248 |
| O1 | C22 | 1.379284 |
| O2 | H42 | 0.964318 |
| O2 | C20 | 1.407032 |
| O3 | C21 | 1.403190 |
| O3 | H43 | 0.966769 |
| O4 | C24 | 1.256552 |
| O5 | C24 | 1.229723 |
| O6 | C26 | 1.222442 |
| O7 | C27 | 1.220595 |
| O8 | C29 | 1.401108 |
| O8 | H55 | 0.969901 |
| O9 | C31 | 1.413499 |
| O9 | H56 | 0.964467 |
| O10 | C32 | 1.212945 |
| O11 | H57 | 0.997345 |
| O11 | C33 | 1.394131 |
| O12 | C34 | 1.422794 |
| O12 | C35 | 1.345556 |
| O13 | C35 | 1.205593 |
| N14 | C26 | 1.364605 |
| N14 | C22 | 1.486121 |
| N14 | C25 | 1.367942 |
| N15 | C23 | 1.442999 |
| N15 | C27 | 1.339967 |
| N15 | H41 | 1.011200 |
| N16 | C32 | 1.394943 |
| N16 | H47 | 1.009815 |
| N16 | C26 | 1.366147 |
| N17 | C28 | 1.454971 |
| N17 | H49 | 1.010664 |
| N17 | H50 | 1.014731 |
| N18 | C35 | 1.358604 |
| N18 | H58 | 1.012975 |
| N18 | H59 | 1.004917 |
| C19 | C20 | 1.529089 |
| C19 | H36 | 1.093508 |
| C19 | C23 | 1.532489 |
| C20 | H37 | 1.095033 |
| C20 | C21 | 1.533131 |
| C21 | H38 | 1.091861 |
| C21 | C22 | 1.544138 |
| C22 | H39 | 1.096825 |
| C23 | H40 | 1.093680 |
| C23 | C24 | 1.554021 |
| C25 | H44 | 1.075805 |
| C25 | C30 | 1.343593 |
| C27 | C28 | 1.533944 |
| C28 | C29 | 1.545342 |
| C28 | H45 | 1.092715 |
| C29 | H46 | 1.104769 |
| C29 | C31 | 1.523785 |
| C30 | C32 | 1.444209 |
| C30 | C33 | 1.506216 |
| C31 | C34 | 1.522835 |
| C31 | H48 | 1.097384 |
| C33 | H51 | 1.094119 |
| C33 | H52 | 1.100037 |
| C34 | H53 | 1.088945 |
| C34 | H54 | 1.091513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39402441 | Eh |
| Nuclear Repulsion | 4310.10871944 | Eh |
| Electronic Energy | -6224.50274385 | Eh |
| One Electron Energy | -11231.27235519 | Eh |
| Two Electron Energy | 5006.76961134 | Eh |
| Potential Energy | -3821.35118999 | Eh |
| Kinetic Energy | 1906.95716558 | Eh |
| Virial Ratio | 2.00389986 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.57655 | 16.19614 | 0.61958 |
| y | 0.25760 | 1.04479 | 1.30239 |
| z | 0.63302 | 0.84070 | 1.47372 |
| μ [Debye] | 5.24125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39402441 | Eh |
| Dispersion correction | -0.04125924 | Eh |
| Final Single Point Energy | -1914.43528365 | Eh |
| Nuclear Repulsion | 4310.10871944 | Eh |
Report data
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