GENERAL INFO
| Title: | polyoxin_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467111 |
| 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 | 1.399516 |
| O1 | C19 | 1.421557 |
| O2 | C20 | 1.397494 |
| O2 | H42 | 0.985246 |
| O3 | H43 | 0.967920 |
| O3 | C21 | 1.402887 |
| O4 | C24 | 1.247157 |
| O5 | C24 | 1.249285 |
| O6 | C26 | 1.214141 |
| O7 | C27 | 1.220746 |
| O8 | C29 | 1.416626 |
| O8 | H55 | 0.962904 |
| O9 | C31 | 1.404235 |
| O9 | H56 | 0.978883 |
| O10 | C32 | 1.220415 |
| O11 | H57 | 0.962789 |
| O11 | C33 | 1.410823 |
| O12 | C34 | 1.425449 |
| O12 | C35 | 1.342094 |
| O13 | C35 | 1.213584 |
| N14 | C26 | 1.377864 |
| N14 | C22 | 1.465319 |
| N14 | C25 | 1.366984 |
| N15 | H41 | 1.010126 |
| N15 | C23 | 1.442976 |
| N15 | C27 | 1.350209 |
| N16 | C26 | 1.369579 |
| N16 | C32 | 1.379322 |
| N16 | H47 | 1.014269 |
| N17 | H50 | 1.013190 |
| N17 | C28 | 1.443607 |
| N17 | H49 | 1.012239 |
| N18 | H58 | 1.012594 |
| N18 | C35 | 1.344404 |
| N18 | H59 | 1.006863 |
| C19 | H36 | 1.097516 |
| C19 | C20 | 1.531708 |
| C19 | C23 | 1.522297 |
| C20 | H37 | 1.099633 |
| C20 | C21 | 1.533069 |
| C21 | H38 | 1.096801 |
| C21 | C22 | 1.539356 |
| C22 | H39 | 1.090598 |
| C23 | C24 | 1.546252 |
| C23 | H40 | 1.095059 |
| C25 | H44 | 1.081255 |
| C25 | C30 | 1.344827 |
| C27 | C28 | 1.533435 |
| C28 | H45 | 1.095365 |
| C28 | C29 | 1.549476 |
| C29 | H46 | 1.095474 |
| C29 | C31 | 1.533588 |
| C30 | C33 | 1.499218 |
| C30 | C32 | 1.444391 |
| C31 | H48 | 1.095332 |
| C31 | C34 | 1.528044 |
| C33 | H51 | 1.091086 |
| C33 | H52 | 1.096239 |
| C34 | H53 | 1.092426 |
| C34 | H54 | 1.090287 |
Solvation input
| CPCM Dielectric | -0.13064785Eh |
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 | -1914.48653079 | Eh |
| Nuclear Repulsion | 4256.87088642 | Eh |
| Electronic Energy | -6171.35741721 | Eh |
| One Electron Energy | -11122.63456015 | Eh |
| Two Electron Energy | 4951.27714295 | Eh |
| Potential Energy | -3821.31086259 | Eh |
| Kinetic Energy | 1906.82433181 | Eh |
| Virial Ratio | 2.00401830 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.02756 | 13.03394 | 2.00638 |
| y | -8.63066 | 7.08139 | -1.54927 |
| z | -4.55566 | 3.03108 | -1.52458 |
| μ [Debye] | 7.51879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.48653079 | Eh |
| Dispersion correction | -0.04109447 | Eh |
| Final Single Point Energy | -1914.52762526 | Eh |
| CPCM Dielectric | -0.13064785 | Eh |
| Nuclear Repulsion | 4256.87088642 | Eh |
Report data
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