GENERAL INFO
| Title: | polyoxin_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467155 |
| 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 | 1.297002 |
| O2 | H42 | 0.963076 |
| O2 | C20 | 1.414281 |
| O3 | C21 | 1.418887 |
| O3 | H43 | 0.966369 |
| O4 | C24 | 1.155498 |
| O5 | C24 | 1.155536 |
| O6 | C26 | 1.229382 |
| O7 | C27 | 1.227387 |
| O8 | C29 | 1.411999 |
| O8 | H55 | 0.971203 |
| O9 | C31 | 1.412139 |
| O9 | H56 | 0.964746 |
| O10 | C32 | 1.227318 |
| O11 | H57 | 0.965130 |
| O11 | C33 | 1.412285 |
| O12 | C34 | 1.429410 |
| O12 | C35 | 1.336790 |
| O13 | C35 | 1.222433 |
| N14 | C22 | 1.600885 |
| N14 | C26 | 1.353877 |
| N14 | C25 | 1.352857 |
| N15 | C23 | 1.395535 |
| N15 | H41 | 1.014976 |
| N15 | C27 | 1.346836 |
| N16 | H47 | 1.013975 |
| N16 | C32 | 1.380412 |
| N16 | C26 | 1.372445 |
| N17 | H50 | 1.011885 |
| N17 | C28 | 1.442028 |
| N17 | H49 | 1.012033 |
| N18 | C35 | 1.338013 |
| N18 | H58 | 1.007262 |
| N18 | H59 | 1.007164 |
| C19 | H36 | 1.085363 |
| C19 | C20 | 1.501206 |
| C19 | C23 | 1.330117 |
| C20 | H37 | 1.101065 |
| C20 | C21 | 1.528532 |
| C21 | C22 | 1.566096 |
| C21 | H38 | 1.099812 |
| C22 | H39 | 1.109986 |
| C23 | H40 | 1.082146 |
| C25 | C30 | 1.350698 |
| C25 | H44 | 1.082739 |
| C27 | C28 | 1.526954 |
| C28 | C29 | 1.545948 |
| C28 | H45 | 1.092379 |
| C29 | C31 | 1.537643 |
| C29 | H46 | 1.096187 |
| C30 | C32 | 1.437567 |
| C30 | C33 | 1.502432 |
| C31 | C34 | 1.516769 |
| C31 | H48 | 1.099469 |
| C33 | H51 | 1.092036 |
| C33 | H52 | 1.095231 |
| C34 | H54 | 1.090703 |
| C34 | H53 | 1.088529 |
Solvation input
| CPCM Dielectric | -0.16112801Eh |
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 | -1914.46631453 | Eh |
| Nuclear Repulsion | 4296.49246118 | Eh |
| Electronic Energy | -6210.95877570 | Eh |
| One Electron Energy | -11205.18670653 | Eh |
| Two Electron Energy | 4994.22793083 | Eh |
| Potential Energy | -3821.21783708 | Eh |
| Kinetic Energy | 1906.75152256 | Eh |
| Virial Ratio | 2.00404604 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.80819 | 1.62492 | 2.43310 |
| y | -6.52529 | 4.87657 | -1.64872 |
| z | 15.93440 | -14.55477 | 1.37963 |
| μ [Debye] | 8.25269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.46631453 | Eh |
| Dispersion correction | -0.04353828 | Eh |
| Final Single Point Energy | -1914.50985281 | Eh |
| CPCM Dielectric | -0.16112801 | Eh |
| Nuclear Repulsion | 4296.49246118 | Eh |
Report data
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