GENERAL INFO
| Title: | polyoxin_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467116 |
| 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 | 1.402634 |
| O1 | C19 | 1.420158 |
| O2 | C20 | 1.398353 |
| O2 | H42 | 0.980094 |
| O3 | C21 | 1.403053 |
| O3 | H43 | 0.967026 |
| O4 | C24 | 1.242164 |
| O5 | C24 | 1.251137 |
| O6 | C26 | 1.213834 |
| O7 | C27 | 1.225267 |
| O8 | H55 | 0.965938 |
| O8 | C29 | 1.411415 |
| O9 | C31 | 1.408689 |
| O9 | H56 | 0.984368 |
| O10 | C32 | 1.218825 |
| O11 | H57 | 0.969201 |
| O11 | C33 | 1.403246 |
| O12 | C35 | 1.347504 |
| O12 | C34 | 1.424636 |
| O13 | C35 | 1.215433 |
| N14 | C22 | 1.462169 |
| N14 | C26 | 1.379490 |
| N14 | C25 | 1.370641 |
| N15 | C23 | 1.436403 |
| N15 | C27 | 1.338807 |
| N15 | H41 | 1.007453 |
| N16 | H47 | 1.014177 |
| N16 | C26 | 1.369763 |
| N16 | C32 | 1.380959 |
| N17 | H49 | 1.010673 |
| N17 | H50 | 1.013967 |
| N17 | C28 | 1.459237 |
| N18 | H58 | 1.017380 |
| N18 | H59 | 1.004849 |
| N18 | C35 | 1.335636 |
| C19 | H36 | 1.095114 |
| C19 | C20 | 1.538067 |
| C19 | C23 | 1.540413 |
| C20 | C21 | 1.532114 |
| C20 | H37 | 1.100019 |
| C21 | C22 | 1.533190 |
| C21 | H38 | 1.096877 |
| C22 | H39 | 1.088788 |
| C23 | H40 | 1.093111 |
| C23 | C24 | 1.545760 |
| C25 | C30 | 1.341203 |
| C25 | H44 | 1.078694 |
| C27 | C28 | 1.533645 |
| C28 | C29 | 1.554915 |
| C28 | H45 | 1.095069 |
| C29 | C31 | 1.544764 |
| C29 | H46 | 1.094212 |
| C30 | C32 | 1.444673 |
| C30 | C33 | 1.506423 |
| C31 | C34 | 1.526155 |
| C31 | H48 | 1.097249 |
| C33 | H52 | 1.094265 |
| C33 | H51 | 1.096116 |
| C34 | H53 | 1.090539 |
| C34 | H54 | 1.090149 |
Solvation input
| CPCM Dielectric | -0.13176379Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.48373446 | Eh |
| Nuclear Repulsion | 4420.58341960 | Eh |
| Electronic Energy | -6335.06715406 | Eh |
| One Electron Energy | -11449.02107012 | Eh |
| Two Electron Energy | 5113.95391606 | Eh |
| Potential Energy | -3821.30007074 | Eh |
| Kinetic Energy | 1906.81633628 | Eh |
| Virial Ratio | 2.00402105 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.75483 | 8.38539 | 3.63056 |
| y | -7.61098 | 6.34731 | -1.26366 |
| z | -1.52968 | 2.37234 | 0.84265 |
| μ [Debye] | 10.00316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.48373446 | Eh |
| Dispersion correction | -0.04476647 | Eh |
| Final Single Point Energy | -1914.52850093 | Eh |
| CPCM Dielectric | -0.13176379 | Eh |
| Nuclear Repulsion | 4420.5834196 | Eh |
Report data
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