GENERAL INFO
| Title: | polyoxin_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467113 |
| 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 | 1.423020 |
| O1 | C22 | 1.400139 |
| O2 | H42 | 0.985226 |
| O2 | C20 | 1.397628 |
| O3 | H43 | 0.967611 |
| O3 | C21 | 1.403326 |
| O4 | C24 | 1.248962 |
| O5 | C24 | 1.247033 |
| O6 | C26 | 1.214007 |
| O7 | C27 | 1.222397 |
| O8 | C29 | 1.419725 |
| O8 | H55 | 0.963797 |
| O9 | H56 | 0.981583 |
| O9 | C31 | 1.401326 |
| O10 | C32 | 1.219667 |
| O11 | H57 | 0.962539 |
| O11 | C33 | 1.411728 |
| O12 | C35 | 1.344052 |
| O12 | C34 | 1.427339 |
| O13 | C35 | 1.212886 |
| N14 | C26 | 1.378847 |
| N14 | C22 | 1.464967 |
| N14 | C25 | 1.366827 |
| N15 | C23 | 1.438104 |
| N15 | C27 | 1.346977 |
| N15 | H41 | 1.013217 |
| N16 | H47 | 1.014254 |
| N16 | C32 | 1.380409 |
| N16 | C26 | 1.369733 |
| N17 | C28 | 1.444307 |
| N17 | H50 | 1.013244 |
| N17 | H49 | 1.011560 |
| N18 | C35 | 1.342862 |
| N18 | H59 | 1.006815 |
| N18 | H58 | 1.012147 |
| C19 | H36 | 1.096711 |
| C19 | C20 | 1.534539 |
| C19 | C23 | 1.529562 |
| C20 | H37 | 1.100109 |
| C20 | C21 | 1.532251 |
| C21 | H38 | 1.096906 |
| C21 | C22 | 1.535034 |
| C22 | H39 | 1.089675 |
| C23 | H40 | 1.095579 |
| C23 | C24 | 1.546604 |
| C25 | C30 | 1.343911 |
| C25 | H44 | 1.079672 |
| C27 | C28 | 1.541061 |
| C28 | C29 | 1.542072 |
| C28 | H45 | 1.096290 |
| C29 | H46 | 1.097739 |
| C29 | C31 | 1.537933 |
| C30 | C33 | 1.499698 |
| C30 | C32 | 1.444805 |
| C31 | H48 | 1.095488 |
| C31 | C34 | 1.526837 |
| C33 | H52 | 1.095750 |
| C33 | H51 | 1.091831 |
| C34 | H54 | 1.090835 |
| C34 | H53 | 1.093307 |
Solvation input
| CPCM Dielectric | -0.13045338Eh |
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 | -1914.48683818 | Eh |
| Nuclear Repulsion | 4299.03783759 | Eh |
| Electronic Energy | -6213.52467578 | Eh |
| One Electron Energy | -11207.61521368 | Eh |
| Two Electron Energy | 4994.09053790 | Eh |
| Potential Energy | -3821.32117090 | Eh |
| Kinetic Energy | 1906.83433272 | Eh |
| Virial Ratio | 2.00401320 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.11831 | 11.98700 | 1.86869 |
| y | -9.84484 | 7.34247 | -2.50237 |
| z | -0.57322 | 0.40451 | -0.16871 |
| μ [Debye] | 7.94991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.48683818 | Eh |
| Dispersion correction | -0.04118267 | Eh |
| Final Single Point Energy | -1914.52802085 | Eh |
| CPCM Dielectric | -0.13045338 | Eh |
| Nuclear Repulsion | 4299.03783759 | Eh |
Report data
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