GENERAL INFO
| Title: | polyoxin_CONF157_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467139 |
| 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 | C22 | 1.388804 |
| O1 | C19 | 1.424580 |
| O2 | C20 | 1.390362 |
| O2 | H42 | 0.991953 |
| O3 | H43 | 0.968408 |
| O3 | C21 | 1.395841 |
| O4 | C24 | 1.241472 |
| O5 | C24 | 1.249962 |
| O6 | C26 | 1.208476 |
| O7 | C27 | 1.210731 |
| O8 | H55 | 0.964341 |
| O8 | C29 | 1.414632 |
| O9 | C31 | 1.391212 |
| O9 | H56 | 0.982810 |
| O10 | C32 | 1.218800 |
| O11 | C33 | 1.403374 |
| O11 | H57 | 0.962301 |
| O12 | C34 | 1.420513 |
| O12 | C35 | 1.356199 |
| O13 | C35 | 1.206096 |
| N14 | C26 | 1.378340 |
| N14 | C22 | 1.479422 |
| N14 | C25 | 1.364217 |
| N15 | H41 | 1.012824 |
| N15 | C23 | 1.449437 |
| N15 | C27 | 1.365475 |
| N16 | H47 | 1.009973 |
| N16 | C32 | 1.383219 |
| N16 | C26 | 1.377044 |
| N17 | H50 | 1.013439 |
| N17 | C28 | 1.445552 |
| N17 | H49 | 1.010822 |
| N18 | H58 | 1.022941 |
| N18 | C35 | 1.348593 |
| N18 | H59 | 1.004192 |
| C19 | H36 | 1.097134 |
| C19 | C20 | 1.533351 |
| C19 | C23 | 1.523388 |
| C20 | H37 | 1.102462 |
| C20 | C21 | 1.535386 |
| C21 | H38 | 1.098216 |
| C21 | C22 | 1.534694 |
| C22 | H39 | 1.091902 |
| C23 | C24 | 1.554852 |
| C23 | H40 | 1.094912 |
| C25 | H44 | 1.081476 |
| C25 | C30 | 1.346714 |
| C27 | C28 | 1.542386 |
| C28 | H45 | 1.097621 |
| C28 | C29 | 1.546060 |
| C29 | C31 | 1.536873 |
| C29 | H46 | 1.098593 |
| C30 | C32 | 1.444611 |
| C30 | C33 | 1.500536 |
| C31 | H48 | 1.096910 |
| C31 | C34 | 1.530345 |
| C33 | H51 | 1.091361 |
| C33 | H52 | 1.098535 |
| C34 | H53 | 1.094584 |
| C34 | H54 | 1.090891 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39293556 | Eh |
| Nuclear Repulsion | 4268.37558106 | Eh |
| Electronic Energy | -6182.76851662 | Eh |
| One Electron Energy | -11146.22163350 | Eh |
| Two Electron Energy | 4963.45311688 | Eh |
| Potential Energy | -3821.34880060 | Eh |
| Kinetic Energy | 1906.95586504 | Eh |
| Virial Ratio | 2.00389997 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.36687 | 12.89515 | 1.52827 |
| y | -9.46411 | 8.55537 | -0.90873 |
| z | -2.26985 | 1.91242 | -0.35744 |
| μ [Debye] | 4.60983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39293556 | Eh |
| Dispersion correction | -0.04112625 | Eh |
| Final Single Point Energy | -1914.4340618 | Eh |
| Nuclear Repulsion | 4268.37558106 | Eh |
Report data
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