GENERAL INFO
| Title: | polyoxin_CONF174_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467141 |
| 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 | 1.390619 |
| O1 | C19 | 1.421795 |
| O2 | C20 | 1.391467 |
| O2 | H42 | 0.990644 |
| O3 | C21 | 1.395833 |
| O3 | H43 | 0.968593 |
| O4 | C24 | 1.241400 |
| O5 | C24 | 1.250492 |
| O6 | C26 | 1.207992 |
| O7 | C27 | 1.211007 |
| O8 | C29 | 1.417918 |
| O8 | H55 | 0.965375 |
| O9 | H56 | 0.982561 |
| O9 | C31 | 1.391280 |
| O10 | C32 | 1.218042 |
| O11 | H57 | 0.962175 |
| O11 | C33 | 1.403232 |
| O12 | C35 | 1.358390 |
| O12 | C34 | 1.420967 |
| O13 | C35 | 1.205876 |
| N14 | C26 | 1.379363 |
| N14 | C25 | 1.365502 |
| N14 | C22 | 1.473104 |
| N15 | C23 | 1.443088 |
| N15 | C27 | 1.361613 |
| N15 | H41 | 1.013070 |
| N16 | C26 | 1.378420 |
| N16 | H47 | 1.009939 |
| N16 | C32 | 1.383055 |
| N17 | H49 | 1.010831 |
| N17 | H50 | 1.013486 |
| N17 | C28 | 1.446656 |
| N18 | C35 | 1.347563 |
| N18 | H58 | 1.024036 |
| N18 | H59 | 1.004062 |
| C19 | H36 | 1.097166 |
| C19 | C20 | 1.536085 |
| C19 | C23 | 1.528289 |
| C20 | C21 | 1.534848 |
| C20 | H37 | 1.102367 |
| C21 | C22 | 1.535642 |
| C21 | H38 | 1.098948 |
| C22 | H39 | 1.090272 |
| C23 | H40 | 1.095550 |
| C23 | C24 | 1.553184 |
| C25 | C30 | 1.344820 |
| C25 | H44 | 1.081642 |
| C27 | C28 | 1.544011 |
| C28 | C29 | 1.543874 |
| C28 | H45 | 1.097031 |
| C29 | C31 | 1.538087 |
| C29 | H46 | 1.098644 |
| C30 | C33 | 1.502497 |
| C30 | C32 | 1.445684 |
| C31 | H48 | 1.096891 |
| C31 | C34 | 1.530628 |
| C33 | H51 | 1.092383 |
| C33 | H52 | 1.099077 |
| C34 | H53 | 1.094740 |
| C34 | H54 | 1.090834 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39159499 | Eh |
| Nuclear Repulsion | 4308.38708885 | Eh |
| Electronic Energy | -6222.77868384 | Eh |
| One Electron Energy | -11226.26742560 | Eh |
| Two Electron Energy | 5003.48874176 | Eh |
| Potential Energy | -3821.36565129 | Eh |
| Kinetic Energy | 1906.97405630 | Eh |
| Virial Ratio | 2.00388969 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.56902 | 11.86753 | 1.29851 |
| y | -9.43187 | 8.43249 | -0.99939 |
| z | 0.41213 | 0.09397 | 0.50610 |
| μ [Debye] | 4.35904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39159499 | Eh |
| Dispersion correction | -0.04149025 | Eh |
| Final Single Point Energy | -1914.43308524 | Eh |
| Nuclear Repulsion | 4308.38708885 | Eh |
Report data
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