GENERAL INFO
| Title: | polyoxin_CONF144_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467153 |
| 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 | 1.389094 |
| O1 | C19 | 1.431265 |
| O2 | H42 | 0.963278 |
| O2 | C20 | 1.411569 |
| O3 | H43 | 0.964789 |
| O3 | C21 | 1.402354 |
| O4 | C24 | 1.253462 |
| O5 | C24 | 1.241030 |
| O6 | C26 | 1.221621 |
| O7 | C27 | 1.226177 |
| O8 | C29 | 1.410047 |
| O8 | H55 | 0.969866 |
| O9 | C31 | 1.409982 |
| O9 | H56 | 0.985020 |
| O10 | C32 | 1.222051 |
| O11 | H57 | 0.976426 |
| O11 | C33 | 1.413147 |
| O12 | C34 | 1.428006 |
| O12 | C35 | 1.337009 |
| O13 | C35 | 1.223010 |
| N14 | C26 | 1.368991 |
| N14 | C22 | 1.488309 |
| N14 | C25 | 1.360477 |
| N15 | C23 | 1.443844 |
| N15 | C27 | 1.338246 |
| N15 | H41 | 1.008966 |
| N16 | C26 | 1.365109 |
| N16 | C32 | 1.384559 |
| N16 | H47 | 1.014478 |
| N17 | H50 | 1.013517 |
| N17 | C28 | 1.452154 |
| N17 | H49 | 1.012340 |
| N18 | C35 | 1.336602 |
| N18 | H59 | 1.006984 |
| N18 | H58 | 1.006921 |
| C19 | C20 | 1.524406 |
| C19 | H36 | 1.093150 |
| C19 | C23 | 1.534360 |
| C20 | H37 | 1.093660 |
| C20 | C21 | 1.535857 |
| C21 | H38 | 1.091782 |
| C21 | C22 | 1.547235 |
| C22 | H39 | 1.093026 |
| C23 | H40 | 1.095400 |
| C23 | C24 | 1.548647 |
| C25 | C30 | 1.346610 |
| C25 | H44 | 1.078718 |
| C27 | C28 | 1.530521 |
| C28 | C29 | 1.534557 |
| C28 | H45 | 1.093487 |
| C29 | H46 | 1.097534 |
| C29 | C31 | 1.532819 |
| C30 | C32 | 1.440540 |
| C30 | C33 | 1.497353 |
| C31 | H48 | 1.101258 |
| C31 | C34 | 1.527156 |
| C33 | H51 | 1.095883 |
| C33 | H52 | 1.090877 |
| C34 | H53 | 1.089889 |
| C34 | H54 | 1.091152 |
Solvation input
| CPCM Dielectric | -0.17206483Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.50678468 | Eh |
| Nuclear Repulsion | 4282.10140111 | Eh |
| Electronic Energy | -6196.60818578 | Eh |
| One Electron Energy | -11176.41986419 | Eh |
| Two Electron Energy | 4979.81167841 | Eh |
| Potential Energy | -3821.31982879 | Eh |
| Kinetic Energy | 1906.81304411 | Eh |
| Virial Ratio | 2.00403487 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.76931 | 17.23795 | 0.46864 |
| y | -2.15647 | 3.11745 | 0.96099 |
| z | 5.04456 | -0.89680 | 4.14777 |
| μ [Debye] | 10.88741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.50678468 | Eh |
| Dispersion correction | -0.04082395 | Eh |
| Final Single Point Energy | -1914.54760863 | Eh |
| CPCM Dielectric | -0.17206483 | Eh |
| Nuclear Repulsion | 4282.10140111 | Eh |
Report data
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