GENERAL INFO
| Title: | polyoxin_CONF162_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467140 |
| 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 | 1.390742 |
| O1 | C19 | 1.421964 |
| O2 | C20 | 1.391404 |
| O2 | H42 | 0.991614 |
| O3 | H43 | 0.968858 |
| O3 | C21 | 1.395263 |
| O4 | C24 | 1.241634 |
| O5 | C24 | 1.250203 |
| O6 | C26 | 1.208122 |
| O7 | C27 | 1.210451 |
| O8 | H55 | 0.964695 |
| O8 | C29 | 1.416043 |
| O9 | C31 | 1.390796 |
| O9 | H56 | 0.983422 |
| O10 | C32 | 1.218681 |
| O11 | C33 | 1.402708 |
| O11 | H57 | 0.962458 |
| O12 | C34 | 1.420921 |
| O12 | C35 | 1.356776 |
| O13 | C35 | 1.205745 |
| N14 | C26 | 1.379357 |
| N14 | C22 | 1.473689 |
| N14 | C25 | 1.365431 |
| N15 | C27 | 1.364352 |
| N15 | C23 | 1.446699 |
| N15 | H41 | 1.013100 |
| N16 | H47 | 1.009976 |
| N16 | C32 | 1.382253 |
| N16 | C26 | 1.377738 |
| N17 | H50 | 1.013492 |
| N17 | C28 | 1.445844 |
| N17 | H49 | 1.010869 |
| N18 | H58 | 1.022774 |
| N18 | C35 | 1.348632 |
| N18 | H59 | 1.004174 |
| C19 | H36 | 1.097522 |
| C19 | C20 | 1.534092 |
| C19 | C23 | 1.524592 |
| C20 | H37 | 1.102256 |
| C20 | C21 | 1.536207 |
| C21 | H38 | 1.098754 |
| C21 | C22 | 1.536738 |
| C22 | H39 | 1.091156 |
| C23 | H40 | 1.095478 |
| C23 | C24 | 1.554464 |
| C25 | H44 | 1.082976 |
| C25 | C30 | 1.345940 |
| C27 | C28 | 1.542861 |
| C28 | C29 | 1.544940 |
| C28 | H45 | 1.096866 |
| C29 | H46 | 1.098740 |
| C29 | C31 | 1.536519 |
| C30 | C32 | 1.445015 |
| C30 | C33 | 1.501626 |
| C31 | H48 | 1.097141 |
| C31 | C34 | 1.530266 |
| C33 | H51 | 1.091517 |
| C33 | H52 | 1.098957 |
| C34 | H54 | 1.090744 |
| C34 | H53 | 1.094578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39256274 | Eh |
| Nuclear Repulsion | 4271.49698266 | Eh |
| Electronic Energy | -6185.88954540 | Eh |
| One Electron Energy | -11152.39863904 | Eh |
| Two Electron Energy | 4966.50909364 | Eh |
| Potential Energy | -3821.35901456 | Eh |
| Kinetic Energy | 1906.96645182 | Eh |
| Virial Ratio | 2.00389420 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.20873 | 12.63302 | 1.42429 |
| y | -9.70285 | 8.64432 | -1.05853 |
| z | -1.38568 | 1.33653 | -0.04914 |
| μ [Debye] | 4.51232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39256274 | Eh |
| Dispersion correction | -0.04084116 | Eh |
| Final Single Point Energy | -1914.43340389 | Eh |
| Nuclear Repulsion | 4271.49698266 | Eh |
Report data
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