GENERAL INFO
| Title: | polyoxin_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398710 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H25N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.422889 |
| O1 | C22 | 1.391392 |
| O2 | H42 | 0.964871 |
| O2 | C20 | 1.404199 |
| O3 | C21 | 1.393842 |
| O3 | H43 | 0.970002 |
| O4 | C24 | 1.321456 |
| O4 | H49 | 0.970879 |
| O5 | C24 | 1.203199 |
| O6 | C26 | 1.223749 |
| O7 | C27 | 1.226015 |
| O8 | H56 | 0.965862 |
| O8 | C29 | 1.408669 |
| O9 | H57 | 0.973027 |
| O9 | C31 | 1.410464 |
| O10 | C32 | 1.223270 |
| O11 | C33 | 1.401974 |
| O11 | H58 | 0.966641 |
| O12 | C35 | 1.332753 |
| O12 | C34 | 1.430988 |
| O13 | C35 | 1.224406 |
| N14 | C22 | 1.481792 |
| N14 | C25 | 1.366749 |
| N14 | C26 | 1.365852 |
| N15 | H41 | 1.016645 |
| N15 | C27 | 1.337020 |
| N15 | C23 | 1.431397 |
| N16 | H47 | 1.014505 |
| N16 | C26 | 1.362943 |
| N16 | C32 | 1.380451 |
| N17 | C28 | 1.449466 |
| N17 | H51 | 1.012477 |
| N17 | H50 | 1.010319 |
| N18 | C35 | 1.333848 |
| N18 | H60 | 1.006272 |
| N18 | H59 | 1.009738 |
| C19 | H36 | 1.092167 |
| C19 | C23 | 1.542090 |
| C19 | C20 | 1.523748 |
| C20 | C21 | 1.532454 |
| C20 | H37 | 1.098018 |
| C21 | H38 | 1.096852 |
| C21 | C22 | 1.543836 |
| C22 | H39 | 1.096240 |
| C23 | C24 | 1.522559 |
| C23 | H40 | 1.094201 |
| C25 | H44 | 1.076642 |
| C25 | C30 | 1.344336 |
| C27 | C28 | 1.530510 |
| C28 | H45 | 1.094663 |
| C28 | C29 | 1.540781 |
| C29 | C31 | 1.540077 |
| C29 | H46 | 1.094034 |
| C30 | C32 | 1.438146 |
| C30 | C33 | 1.505384 |
| C31 | C34 | 1.522816 |
| C31 | H48 | 1.097908 |
| C33 | H52 | 1.093204 |
| C33 | H53 | 1.097994 |
| C34 | H55 | 1.093973 |
| C34 | H54 | 1.089298 |
Solvation input
| CPCM Dielectric | -0.07812083Eh |
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 | -1914.95396822 | Eh |
| Nuclear Repulsion | 4502.39716581 | Eh |
| Electronic Energy | -6417.35113404 | Eh |
| One Electron Energy | -11586.68682314 | Eh |
| Two Electron Energy | 5169.33568910 | Eh |
| Potential Energy | -3822.19490879 | Eh |
| Kinetic Energy | 1907.24094057 | Eh |
| Virial Ratio | 2.00404408 | |
| Dispersion correction | -0.046114509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.54494 | -4.92184 | -0.37690 |
| y | 4.53129 | -3.56613 | 0.96516 |
| z | -8.32111 | 7.83811 | -0.48300 |
| μ [Debye] | 2.90575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.95396822 | Eh |
| Final Single Point Energy | -1915.00008273 | |
| CPCM Dielectric | -0.07812083 | Eh |
| Nuclear Repulsion | 4502.39716581 | Eh |
| Dispersion correction | -0.046114509 | Eh |
Report data
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