GENERAL INFO
| Title: | polyoxin_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398717 |
| 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 | 1.419429 |
| O1 | C22 | 1.389885 |
| O2 | H42 | 0.964786 |
| O2 | C20 | 1.398129 |
| O3 | C21 | 1.389869 |
| O3 | H43 | 0.970644 |
| O4 | H49 | 0.966964 |
| O4 | C24 | 1.330226 |
| O5 | C24 | 1.198497 |
| O6 | C26 | 1.219826 |
| O7 | C27 | 1.222386 |
| O8 | H56 | 0.967679 |
| O8 | C29 | 1.404963 |
| O9 | H57 | 0.974294 |
| O9 | C31 | 1.406585 |
| O10 | C32 | 1.215439 |
| O11 | C33 | 1.404502 |
| O11 | H58 | 0.966931 |
| O12 | C34 | 1.420055 |
| O12 | C35 | 1.333442 |
| O13 | C35 | 1.218631 |
| N14 | C22 | 1.478233 |
| N14 | C25 | 1.367202 |
| N14 | C26 | 1.369923 |
| N15 | H41 | 1.016512 |
| N15 | C23 | 1.432548 |
| N15 | C27 | 1.340788 |
| N16 | H47 | 1.010284 |
| N16 | C26 | 1.362374 |
| N16 | C32 | 1.389762 |
| N17 | H51 | 1.008421 |
| N17 | C28 | 1.450258 |
| N17 | H50 | 1.010567 |
| N18 | C35 | 1.339920 |
| N18 | H60 | 1.002763 |
| N18 | H59 | 1.011402 |
| C19 | H36 | 1.093099 |
| C19 | C23 | 1.543281 |
| C19 | C20 | 1.524459 |
| C20 | C21 | 1.532063 |
| C20 | H37 | 1.099312 |
| C21 | H38 | 1.096584 |
| C21 | C22 | 1.544387 |
| C22 | H39 | 1.097619 |
| C23 | H40 | 1.094192 |
| C23 | C24 | 1.519325 |
| C25 | H44 | 1.077495 |
| C25 | C30 | 1.346236 |
| C27 | C28 | 1.531394 |
| C28 | H45 | 1.095302 |
| C28 | C29 | 1.538668 |
| C29 | C31 | 1.548639 |
| C29 | H46 | 1.092295 |
| C30 | C32 | 1.444995 |
| C30 | C33 | 1.503570 |
| C31 | H48 | 1.099927 |
| C31 | C34 | 1.522029 |
| C33 | H52 | 1.097968 |
| C33 | H53 | 1.089507 |
| C34 | H55 | 1.094756 |
| C34 | H54 | 1.090030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90296765 | Eh |
| Nuclear Repulsion | 4532.19858657 | Eh |
| Electronic Energy | -6447.10155423 | Eh |
| One Electron Energy | -11647.01288805 | Eh |
| Two Electron Energy | 5199.91133382 | Eh |
| Potential Energy | -3822.33747515 | Eh |
| Kinetic Energy | 1907.43450750 | Eh |
| Virial Ratio | 2.00391545 | |
| Dispersion correction | -0.046922472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.55948 | -4.12408 | -0.56460 |
| y | 3.00874 | -2.83817 | 0.17058 |
| z | -8.48780 | 8.03028 | -0.45752 |
| μ [Debye] | 1.89733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90296765 | Eh |
| Final Single Point Energy | -1914.94989013 | |
| Nuclear Repulsion | 4532.19858657 | Eh |
| Dispersion correction | -0.046922472 | Eh |
Report data
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