GENERAL INFO
| Title: | polyoxin_CONF209_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467154 |
| 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 | 1.431937 |
| O1 | C22 | 1.389712 |
| O2 | H42 | 0.963461 |
| O2 | C20 | 1.411667 |
| O3 | C21 | 1.402856 |
| O3 | H43 | 0.964977 |
| O4 | C24 | 1.254152 |
| O5 | C24 | 1.240772 |
| O6 | C26 | 1.222690 |
| O7 | C27 | 1.229343 |
| O8 | H55 | 0.971392 |
| O8 | C29 | 1.409732 |
| O9 | H56 | 0.969301 |
| O9 | C31 | 1.412340 |
| O10 | C32 | 1.222772 |
| O11 | H57 | 0.983252 |
| O11 | C33 | 1.405056 |
| O12 | C34 | 1.429562 |
| O12 | C35 | 1.339363 |
| O13 | C35 | 1.218397 |
| N14 | C26 | 1.366286 |
| N14 | C22 | 1.486744 |
| N14 | C25 | 1.362930 |
| N15 | C23 | 1.445151 |
| N15 | C27 | 1.338081 |
| N15 | H41 | 1.010690 |
| N16 | C26 | 1.366015 |
| N16 | C32 | 1.382816 |
| N16 | H47 | 1.014639 |
| N17 | C28 | 1.452495 |
| N17 | H49 | 1.012004 |
| N17 | H50 | 1.014126 |
| N18 | C35 | 1.342002 |
| N18 | H58 | 1.006980 |
| N18 | H59 | 1.006783 |
| C19 | C20 | 1.526671 |
| C19 | H36 | 1.092652 |
| C19 | C23 | 1.533908 |
| C20 | H37 | 1.092989 |
| C20 | C21 | 1.536869 |
| C21 | H38 | 1.092027 |
| C21 | C22 | 1.545537 |
| C22 | H39 | 1.093171 |
| C23 | H40 | 1.094497 |
| C23 | C24 | 1.547344 |
| C25 | H44 | 1.077025 |
| C25 | C30 | 1.344206 |
| C27 | C28 | 1.524735 |
| C28 | H45 | 1.091555 |
| C28 | C29 | 1.538309 |
| C29 | H46 | 1.101672 |
| C29 | C31 | 1.520197 |
| C30 | C32 | 1.439669 |
| C30 | C33 | 1.504630 |
| C31 | H48 | 1.094484 |
| C31 | C34 | 1.522632 |
| C33 | H51 | 1.092583 |
| C33 | H52 | 1.096961 |
| C34 | H54 | 1.091735 |
| C34 | H53 | 1.089309 |
Solvation input
| CPCM Dielectric | -0.17774024Eh |
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 | -1914.50701479 | Eh |
| Nuclear Repulsion | 4343.91406778 | Eh |
| Electronic Energy | -6258.42108257 | Eh |
| One Electron Energy | -11301.45920115 | Eh |
| Two Electron Energy | 5043.03811857 | Eh |
| Potential Energy | -3821.28391493 | Eh |
| Kinetic Energy | 1906.77690014 | Eh |
| Virial Ratio | 2.00405402 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.73389 | 16.62676 | 0.89287 |
| y | 0.24219 | 1.50657 | 1.74876 |
| z | 2.05213 | 1.00419 | 3.05633 |
| μ [Debye] | 9.23359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.50701479 | Eh |
| Dispersion correction | -0.04282076 | Eh |
| Final Single Point Energy | -1914.54983555 | Eh |
| CPCM Dielectric | -0.17774024 | Eh |
| Nuclear Repulsion | 4343.91406778 | Eh |
Report data
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