GENERAL INFO
| Title: | polyoxin_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398713 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H25N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.419269 |
| O1 | C22 | 1.388250 |
| O2 | C20 | 1.396289 |
| O2 | H42 | 0.964797 |
| O3 | H43 | 0.969000 |
| O3 | C21 | 1.391203 |
| O4 | H49 | 0.967107 |
| O4 | C24 | 1.332741 |
| O5 | C24 | 1.197079 |
| O6 | C26 | 1.217779 |
| O7 | C27 | 1.221700 |
| O8 | H56 | 0.969188 |
| O8 | C29 | 1.405387 |
| O9 | H57 | 0.975841 |
| O9 | C31 | 1.404312 |
| O10 | C32 | 1.210680 |
| O11 | H58 | 0.968056 |
| O11 | C33 | 1.408215 |
| O12 | C35 | 1.343511 |
| O12 | C34 | 1.418829 |
| O13 | C35 | 1.217218 |
| N14 | C22 | 1.480037 |
| N14 | C25 | 1.365031 |
| N14 | C26 | 1.372745 |
| N15 | C27 | 1.340552 |
| N15 | C23 | 1.434862 |
| N15 | H41 | 1.016224 |
| N16 | H47 | 1.011026 |
| N16 | C32 | 1.394657 |
| N16 | C26 | 1.364870 |
| N17 | H50 | 1.011205 |
| N17 | C28 | 1.449910 |
| N17 | H51 | 1.007064 |
| N18 | H59 | 1.012788 |
| N18 | C35 | 1.339660 |
| N18 | H60 | 1.006147 |
| C19 | C20 | 1.523718 |
| C19 | H36 | 1.092502 |
| C19 | C23 | 1.544020 |
| C20 | H37 | 1.100196 |
| C20 | C21 | 1.533168 |
| C21 | H38 | 1.094778 |
| C21 | C22 | 1.545289 |
| C22 | H39 | 1.096868 |
| C23 | H40 | 1.093539 |
| C23 | C24 | 1.522014 |
| C25 | H44 | 1.077550 |
| C25 | C30 | 1.345453 |
| C27 | C28 | 1.535356 |
| C28 | C29 | 1.536800 |
| C28 | H45 | 1.094809 |
| C29 | C31 | 1.547323 |
| C29 | H46 | 1.095772 |
| C30 | C33 | 1.498956 |
| C30 | C32 | 1.447556 |
| C31 | C34 | 1.525987 |
| C31 | H48 | 1.099083 |
| C33 | H52 | 1.096950 |
| C33 | H53 | 1.090309 |
| C34 | H55 | 1.093916 |
| C34 | H54 | 1.090529 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90314555 | Eh |
| Nuclear Repulsion | 4531.06251645 | Eh |
| Electronic Energy | -6445.96566201 | Eh |
| One Electron Energy | -11644.05181079 | Eh |
| Two Electron Energy | 5198.08614879 | Eh |
| Potential Energy | -3822.33168223 | Eh |
| Kinetic Energy | 1907.42853668 | Eh |
| Virial Ratio | 2.00391868 | |
| Dispersion correction | -0.047552141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.01005 | -3.88919 | -0.87914 |
| y | 6.22833 | -5.10712 | 1.12122 |
| z | -8.70716 | 7.40085 | -1.30631 |
| μ [Debye] | 4.91327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90314555 | Eh |
| Final Single Point Energy | -1914.95069769 | |
| Nuclear Repulsion | 4531.06251645 | Eh |
| Dispersion correction | -0.047552141 | Eh |
Report data
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