GENERAL INFO
| Title: | polyoxin_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467108 |
| 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 | 1.272330 |
| O2 | H42 | 0.962706 |
| O2 | C20 | 1.404227 |
| O3 | C21 | 1.411166 |
| O3 | H43 | 0.969233 |
| O4 | C24 | 1.153865 |
| O5 | C24 | 1.156654 |
| O6 | C26 | 1.225049 |
| O7 | C27 | 1.225696 |
| O8 | C29 | 1.408123 |
| O8 | H55 | 0.972840 |
| O9 | H56 | 0.964894 |
| O9 | C31 | 1.405859 |
| O10 | C32 | 1.218882 |
| O11 | H57 | 0.966122 |
| O11 | C33 | 1.411293 |
| O12 | C34 | 1.416230 |
| O12 | C35 | 1.352064 |
| O13 | C35 | 1.219814 |
| N14 | C26 | 1.353735 |
| N14 | C22 | 1.673669 |
| N14 | C25 | 1.344700 |
| N15 | C27 | 1.344482 |
| N15 | H41 | 1.016326 |
| N15 | C23 | 1.400025 |
| N16 | H47 | 1.009474 |
| N16 | C32 | 1.389582 |
| N16 | C26 | 1.378435 |
| N17 | H50 | 1.011385 |
| N17 | C28 | 1.444190 |
| N17 | H49 | 1.010865 |
| N18 | H58 | 1.005030 |
| N18 | C35 | 1.334686 |
| N18 | H59 | 1.032544 |
| C19 | H36 | 1.083110 |
| C19 | C20 | 1.497573 |
| C19 | C23 | 1.328710 |
| C20 | C21 | 1.534012 |
| C20 | H37 | 1.104448 |
| C21 | C22 | 1.568264 |
| C21 | H38 | 1.101494 |
| C22 | H39 | 1.110470 |
| C23 | H40 | 1.082119 |
| C25 | C30 | 1.356065 |
| C25 | H44 | 1.085737 |
| C27 | C28 | 1.533974 |
| C28 | C29 | 1.546188 |
| C28 | H45 | 1.094273 |
| C29 | H46 | 1.097245 |
| C29 | C31 | 1.540077 |
| C30 | C32 | 1.441696 |
| C30 | C33 | 1.500996 |
| C31 | C34 | 1.521729 |
| C31 | H48 | 1.102422 |
| C33 | H52 | 1.096131 |
| C33 | H51 | 1.093337 |
| C34 | H54 | 1.091777 |
| C34 | H53 | 1.090522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.36257717 | Eh |
| Nuclear Repulsion | 4333.44480202 | Eh |
| Electronic Energy | -6247.80737919 | Eh |
| One Electron Energy | -11278.50872778 | Eh |
| Two Electron Energy | 5030.70134859 | Eh |
| Potential Energy | -3821.30290626 | Eh |
| Kinetic Energy | 1906.94032909 | Eh |
| Virial Ratio | 2.00389223 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.34826 | 2.06744 | 1.71918 |
| y | -6.56346 | 5.92584 | -0.63762 |
| z | 14.89567 | -14.40252 | 0.49316 |
| μ [Debye] | 4.82630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.36257717 | Eh |
| Dispersion correction | -0.04460006 | Eh |
| Final Single Point Energy | -1914.40717723 | Eh |
| Nuclear Repulsion | 4333.44480202 | Eh |
Report data
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