GENERAL INFO
| Title: | polyoxin_CONF118_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467100 |
| 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 | C19 | 1.429319 |
| O1 | C22 | 1.384694 |
| O2 | C20 | 1.393495 |
| O2 | H42 | 0.986965 |
| O3 | H43 | 0.967302 |
| O3 | C21 | 1.397896 |
| O4 | C24 | 1.239457 |
| O5 | C24 | 1.253372 |
| O6 | C26 | 1.209167 |
| O7 | C27 | 1.215433 |
| O8 | H55 | 0.974398 |
| O8 | C29 | 1.405175 |
| O9 | C31 | 1.400556 |
| O9 | H56 | 0.970500 |
| O10 | C32 | 1.217929 |
| O11 | H57 | 0.962062 |
| O11 | C33 | 1.409551 |
| O12 | C34 | 1.414837 |
| O12 | C35 | 1.344279 |
| O13 | C35 | 1.206221 |
| N14 | C26 | 1.378639 |
| N14 | C22 | 1.490267 |
| N14 | C25 | 1.365675 |
| N15 | C23 | 1.450096 |
| N15 | H41 | 1.009091 |
| N15 | C27 | 1.363465 |
| N16 | C32 | 1.385388 |
| N16 | H47 | 1.010061 |
| N16 | C26 | 1.376741 |
| N17 | C28 | 1.443486 |
| N17 | H50 | 1.012218 |
| N17 | H49 | 1.010735 |
| N18 | H58 | 1.014284 |
| N18 | C35 | 1.355712 |
| N18 | H59 | 1.003523 |
| C19 | H36 | 1.095193 |
| C19 | C20 | 1.530465 |
| C19 | C23 | 1.523647 |
| C20 | C21 | 1.529775 |
| C20 | H37 | 1.101232 |
| C21 | H38 | 1.094411 |
| C21 | C22 | 1.532515 |
| C22 | H39 | 1.093781 |
| C23 | H40 | 1.094296 |
| C23 | C24 | 1.560582 |
| C25 | C30 | 1.347491 |
| C25 | H44 | 1.079678 |
| C27 | C28 | 1.534433 |
| C28 | C29 | 1.557838 |
| C28 | H45 | 1.096585 |
| C29 | H46 | 1.095238 |
| C29 | C31 | 1.534442 |
| C30 | C33 | 1.498940 |
| C30 | C32 | 1.443444 |
| C31 | H48 | 1.095374 |
| C31 | C34 | 1.530794 |
| C33 | H52 | 1.097932 |
| C33 | H51 | 1.090115 |
| C34 | H53 | 1.092256 |
| C34 | H54 | 1.093060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39446146 | Eh |
| Nuclear Repulsion | 4321.31467153 | Eh |
| Electronic Energy | -6235.70913299 | Eh |
| One Electron Energy | -11252.80701089 | Eh |
| Two Electron Energy | 5017.09787789 | Eh |
| Potential Energy | -3821.31636946 | Eh |
| Kinetic Energy | 1906.92190801 | Eh |
| Virial Ratio | 2.00391865 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.30438 | 11.54258 | 2.23820 |
| y | -8.91875 | 8.26784 | -0.65091 |
| z | -0.05695 | 0.03004 | -0.02691 |
| μ [Debye] | 5.92515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39446146 | Eh |
| Dispersion correction | -0.04279133 | Eh |
| Final Single Point Energy | -1914.43725278 | Eh |
| Nuclear Repulsion | 4321.31467153 | Eh |
Report data
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