GENERAL INFO
| Title: | polyoxin_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467146 |
| 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 | 1.385787 |
| O1 | C19 | 1.431612 |
| O2 | H42 | 0.963398 |
| O2 | C20 | 1.409596 |
| O3 | H43 | 0.964827 |
| O3 | C21 | 1.398728 |
| O4 | C24 | 1.253047 |
| O5 | C24 | 1.237644 |
| O6 | C26 | 1.220517 |
| O7 | C27 | 1.222780 |
| O8 | C29 | 1.406437 |
| O8 | H55 | 0.968617 |
| O9 | C31 | 1.405713 |
| O9 | H56 | 0.983792 |
| O10 | C32 | 1.218288 |
| O11 | H57 | 0.979066 |
| O11 | C33 | 1.409532 |
| O12 | C34 | 1.427353 |
| O12 | C35 | 1.336769 |
| O13 | C35 | 1.220588 |
| N14 | C26 | 1.369245 |
| N14 | C22 | 1.487765 |
| N14 | C25 | 1.360404 |
| N15 | C23 | 1.443703 |
| N15 | C27 | 1.340796 |
| N15 | H41 | 1.007807 |
| N16 | C26 | 1.365129 |
| N16 | C32 | 1.387190 |
| N16 | H47 | 1.014171 |
| N17 | H50 | 1.013248 |
| N17 | C28 | 1.451038 |
| N17 | H49 | 1.011986 |
| N18 | C35 | 1.338031 |
| N18 | H59 | 1.006608 |
| N18 | H58 | 1.006947 |
| C19 | C20 | 1.524929 |
| C19 | H36 | 1.093572 |
| C19 | C23 | 1.534425 |
| C20 | H37 | 1.095003 |
| C20 | C21 | 1.536073 |
| C21 | H38 | 1.091610 |
| C21 | C22 | 1.547943 |
| C22 | H39 | 1.094162 |
| C23 | H40 | 1.095543 |
| C23 | C24 | 1.550645 |
| C25 | C30 | 1.346524 |
| C25 | H44 | 1.078680 |
| C27 | C28 | 1.532656 |
| C28 | C29 | 1.536234 |
| C28 | H45 | 1.094470 |
| C29 | H46 | 1.097736 |
| C29 | C31 | 1.533989 |
| C30 | C32 | 1.442199 |
| C30 | C33 | 1.498619 |
| C31 | H48 | 1.102833 |
| C31 | C34 | 1.527677 |
| C33 | H51 | 1.097436 |
| C33 | H52 | 1.091750 |
| C34 | H53 | 1.090771 |
| C34 | H54 | 1.091456 |
Solvation input
| CPCM Dielectric | -0.13586374Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.48890470 | Eh |
| Nuclear Repulsion | 4283.98407737 | Eh |
| Electronic Energy | -6198.47298207 | Eh |
| One Electron Energy | -11180.01902604 | Eh |
| Two Electron Energy | 4981.54604398 | Eh |
| Potential Energy | -3821.33330533 | Eh |
| Kinetic Energy | 1906.84440063 | Eh |
| Virial Ratio | 2.00400898 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.74350 | 17.22524 | 0.48174 |
| y | -1.78995 | 2.94642 | 1.15647 |
| z | 4.97548 | -1.39448 | 3.58100 |
| μ [Debye] | 9.64312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.4889047 | Eh |
| Dispersion correction | -0.04090408 | Eh |
| Final Single Point Energy | -1914.52980878 | Eh |
| CPCM Dielectric | -0.13586374 | Eh |
| Nuclear Repulsion | 4283.98407737 | Eh |
Report data
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