GENERAL INFO
| Title: | polyoxin_CONF220_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467143 |
| 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 | 1.429386 |
| O1 | C22 | 1.384934 |
| O2 | C20 | 1.393080 |
| O2 | H42 | 0.987308 |
| O3 | H43 | 0.967204 |
| O3 | C21 | 1.398229 |
| O4 | C24 | 1.239275 |
| O5 | C24 | 1.253408 |
| O6 | C26 | 1.209062 |
| O7 | C27 | 1.215407 |
| O8 | C29 | 1.405730 |
| O8 | H55 | 0.973829 |
| O9 | C31 | 1.400236 |
| O9 | H56 | 0.971324 |
| O10 | C32 | 1.217861 |
| O11 | H57 | 0.961944 |
| O11 | C33 | 1.409477 |
| O12 | C35 | 1.343833 |
| O12 | C34 | 1.414509 |
| O13 | C35 | 1.206302 |
| N14 | C22 | 1.490421 |
| N14 | C26 | 1.378797 |
| N14 | C25 | 1.365592 |
| N15 | H41 | 1.009059 |
| N15 | C23 | 1.450156 |
| N15 | C27 | 1.364279 |
| N16 | C32 | 1.385220 |
| N16 | H47 | 1.010020 |
| N16 | C26 | 1.376504 |
| N17 | C28 | 1.443851 |
| N17 | H50 | 1.012261 |
| N17 | H49 | 1.010583 |
| N18 | H58 | 1.014203 |
| N18 | H59 | 1.003512 |
| N18 | C35 | 1.356013 |
| C19 | H36 | 1.095291 |
| C19 | C20 | 1.530812 |
| C19 | C23 | 1.523718 |
| C20 | C21 | 1.529504 |
| C20 | H37 | 1.101360 |
| C21 | H38 | 1.094312 |
| C21 | C22 | 1.532398 |
| C22 | H39 | 1.093700 |
| C23 | H40 | 1.094374 |
| C23 | C24 | 1.560020 |
| C25 | H44 | 1.079658 |
| C25 | C30 | 1.347474 |
| C27 | C28 | 1.534605 |
| C28 | C29 | 1.557722 |
| C28 | H45 | 1.096407 |
| C29 | H46 | 1.095215 |
| C29 | C31 | 1.534301 |
| C30 | C32 | 1.443527 |
| C30 | C33 | 1.498568 |
| C31 | C34 | 1.531545 |
| C31 | H48 | 1.095398 |
| C33 | H52 | 1.097721 |
| C33 | H51 | 1.090117 |
| C34 | H54 | 1.093087 |
| C34 | H53 | 1.092253 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39434294 | Eh |
| Nuclear Repulsion | 4323.56511052 | Eh |
| Electronic Energy | -6237.95945346 | Eh |
| One Electron Energy | -11257.32661134 | Eh |
| Two Electron Energy | 5019.36715788 | Eh |
| Potential Energy | -3821.31762595 | Eh |
| Kinetic Energy | 1906.92328301 | Eh |
| Virial Ratio | 2.00391786 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.40128 | 11.63925 | 2.23797 |
| y | -8.87162 | 8.19548 | -0.67614 |
| z | 0.51349 | -0.47241 | 0.04108 |
| μ [Debye] | 5.94333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39434294 | Eh |
| Dispersion correction | -0.0428642 | Eh |
| Final Single Point Energy | -1914.43720714 | Eh |
| Nuclear Repulsion | 4323.56511052 | Eh |
Report data
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