GENERAL INFO
| Title: | polyoxin_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398696 |
| 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 | 1.423700 |
| O1 | C22 | 1.392279 |
| O2 | H42 | 0.964592 |
| O2 | C20 | 1.408055 |
| O3 | C21 | 1.400742 |
| O3 | H43 | 0.967507 |
| O4 | H49 | 0.970959 |
| O4 | C24 | 1.322301 |
| O5 | C24 | 1.204700 |
| O6 | C26 | 1.224119 |
| O7 | C27 | 1.229459 |
| O8 | H56 | 0.964840 |
| O8 | C29 | 1.408587 |
| O9 | H57 | 0.973448 |
| O9 | C31 | 1.412343 |
| O10 | C32 | 1.224131 |
| O11 | H58 | 0.970082 |
| O11 | C33 | 1.405937 |
| O12 | C34 | 1.432215 |
| O12 | C35 | 1.331790 |
| O13 | C35 | 1.225843 |
| N14 | C22 | 1.481944 |
| N14 | C25 | 1.366288 |
| N14 | C26 | 1.364747 |
| N15 | H41 | 1.016340 |
| N15 | C23 | 1.433517 |
| N15 | C27 | 1.338623 |
| N16 | H47 | 1.014487 |
| N16 | C26 | 1.363540 |
| N16 | C32 | 1.380503 |
| N17 | C28 | 1.451544 |
| N17 | H51 | 1.013032 |
| N17 | H50 | 1.011593 |
| N18 | C35 | 1.334273 |
| N18 | H60 | 1.006378 |
| N18 | H59 | 1.007918 |
| C19 | H36 | 1.090748 |
| C19 | C23 | 1.539565 |
| C19 | C20 | 1.524015 |
| C20 | C21 | 1.533732 |
| C20 | H37 | 1.097502 |
| C21 | H38 | 1.095577 |
| C21 | C22 | 1.544918 |
| C22 | H39 | 1.093673 |
| C23 | H40 | 1.093737 |
| C23 | C24 | 1.525255 |
| C25 | H44 | 1.077839 |
| C25 | C30 | 1.344325 |
| C27 | C28 | 1.522850 |
| C28 | H45 | 1.097367 |
| C28 | C29 | 1.540243 |
| C29 | C31 | 1.540251 |
| C29 | H46 | 1.094602 |
| C30 | C32 | 1.439847 |
| C30 | C33 | 1.504985 |
| C31 | H48 | 1.095967 |
| C31 | C34 | 1.523348 |
| C33 | H53 | 1.097721 |
| C33 | H52 | 1.092812 |
| C34 | H54 | 1.088747 |
| C34 | H55 | 1.093417 |
Solvation input
| CPCM Dielectric | -0.09985324Eh |
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 | -1914.96259064 | Eh |
| Nuclear Repulsion | 4521.31922271 | Eh |
| Electronic Energy | -6436.28181335 | Eh |
| One Electron Energy | -11624.30089536 | Eh |
| Two Electron Energy | 5188.01908200 | Eh |
| Potential Energy | -3822.13898434 | Eh |
| Kinetic Energy | 1907.17639370 | Eh |
| Virial Ratio | 2.00408258 | |
| Dispersion correction | -0.046860137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.05433 | -4.79384 | -0.73951 |
| y | 4.86008 | -3.66685 | 1.19323 |
| z | -8.90371 | 8.49395 | -0.40976 |
| μ [Debye] | 3.71709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.96259064 | Eh |
| Final Single Point Energy | -1915.00945078 | |
| CPCM Dielectric | -0.09985324 | Eh |
| Nuclear Repulsion | 4521.31922271 | Eh |
| Dispersion correction | -0.046860137 | Eh |
Report data
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