GENERAL INFO
| Title: | polyoxin_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398709 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H25N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.423122 |
| O1 | C22 | 1.391457 |
| O2 | H42 | 0.964881 |
| O2 | C20 | 1.405008 |
| O3 | C21 | 1.393813 |
| O3 | H43 | 0.969721 |
| O4 | H49 | 0.971020 |
| O4 | C24 | 1.321407 |
| O5 | C24 | 1.203214 |
| O6 | C26 | 1.222350 |
| O7 | C27 | 1.227756 |
| O8 | H56 | 0.965945 |
| O8 | C29 | 1.408847 |
| O9 | H57 | 0.973039 |
| O9 | C31 | 1.410123 |
| O10 | C32 | 1.221163 |
| O11 | C33 | 1.411666 |
| O11 | H58 | 0.968275 |
| O12 | C34 | 1.430673 |
| O12 | C35 | 1.331745 |
| O13 | C35 | 1.224255 |
| N14 | C22 | 1.482572 |
| N14 | C25 | 1.362950 |
| N14 | C26 | 1.369218 |
| N15 | H41 | 1.016734 |
| N15 | C23 | 1.432695 |
| N15 | C27 | 1.337258 |
| N16 | H47 | 1.014286 |
| N16 | C26 | 1.361819 |
| N16 | C32 | 1.383785 |
| N17 | H50 | 1.012104 |
| N17 | C28 | 1.450144 |
| N17 | H51 | 1.010427 |
| N18 | C35 | 1.334422 |
| N18 | H60 | 1.006225 |
| N18 | H59 | 1.009169 |
| C19 | H36 | 1.092200 |
| C19 | C23 | 1.542155 |
| C19 | C20 | 1.522748 |
| C20 | C21 | 1.531552 |
| C20 | H37 | 1.097728 |
| C21 | H38 | 1.096670 |
| C21 | C22 | 1.543927 |
| C22 | H39 | 1.096115 |
| C23 | H40 | 1.094321 |
| C23 | C24 | 1.522587 |
| C25 | H44 | 1.077474 |
| C25 | C30 | 1.347063 |
| C27 | C28 | 1.531018 |
| C28 | H45 | 1.094768 |
| C28 | C29 | 1.538835 |
| C29 | C31 | 1.541182 |
| C29 | H46 | 1.092066 |
| C30 | C32 | 1.440705 |
| C30 | C33 | 1.498209 |
| C31 | H48 | 1.097533 |
| C31 | C34 | 1.522673 |
| C33 | H52 | 1.096187 |
| C33 | H53 | 1.090833 |
| C34 | H55 | 1.093974 |
| C34 | H54 | 1.089264 |
Solvation input
| CPCM Dielectric | -0.08091202Eh |
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 | -1914.95481193 | Eh |
| Nuclear Repulsion | 4515.74715708 | Eh |
| Electronic Energy | -6430.70196901 | Eh |
| One Electron Energy | -11614.02711392 | Eh |
| Two Electron Energy | 5183.32514491 | Eh |
| Potential Energy | -3822.19835639 | Eh |
| Kinetic Energy | 1907.24354446 | Eh |
| Virial Ratio | 2.00404315 | |
| Dispersion correction | -0.046565097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.10909 | -4.62221 | -1.51312 |
| y | 3.53115 | -2.99159 | 0.53956 |
| z | -8.04353 | 8.02065 | -0.02287 |
| μ [Debye] | 4.08366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.95481193 | Eh |
| Final Single Point Energy | -1915.00137703 | |
| CPCM Dielectric | -0.08091202 | Eh |
| Nuclear Repulsion | 4515.74715708 | Eh |
| Dispersion correction | -0.046565097 | Eh |
Report data
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