GENERAL INFO
| Title: | polyoxin_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398708 |
| 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 | 1.422609 |
| O1 | C22 | 1.392038 |
| O2 | C20 | 1.404685 |
| O2 | H42 | 0.964738 |
| O3 | H43 | 0.968628 |
| O3 | C21 | 1.394515 |
| O4 | H49 | 0.970819 |
| O4 | C24 | 1.321090 |
| O5 | C24 | 1.203413 |
| O6 | C26 | 1.221583 |
| O7 | C27 | 1.228076 |
| O8 | H56 | 0.968001 |
| O8 | C29 | 1.408849 |
| O9 | H57 | 0.975385 |
| O9 | C31 | 1.410540 |
| O10 | C32 | 1.219144 |
| O11 | H58 | 0.970958 |
| O11 | C33 | 1.411235 |
| O12 | C35 | 1.333352 |
| O12 | C34 | 1.432032 |
| O13 | C35 | 1.222566 |
| N14 | C22 | 1.483491 |
| N14 | C25 | 1.363645 |
| N14 | C26 | 1.369703 |
| N15 | H41 | 1.016221 |
| N15 | C23 | 1.434123 |
| N15 | C27 | 1.337130 |
| N16 | C32 | 1.385101 |
| N16 | H47 | 1.014499 |
| N16 | C26 | 1.362924 |
| N17 | H51 | 1.009062 |
| N17 | C28 | 1.448569 |
| N17 | H50 | 1.011792 |
| N18 | H59 | 1.007411 |
| N18 | C35 | 1.336850 |
| N18 | H60 | 1.006869 |
| C19 | H36 | 1.092338 |
| C19 | C23 | 1.543841 |
| C19 | C20 | 1.521145 |
| C20 | C21 | 1.530913 |
| C20 | H37 | 1.097308 |
| C21 | H38 | 1.094678 |
| C21 | C22 | 1.546199 |
| C22 | H39 | 1.095507 |
| C23 | H40 | 1.093702 |
| C23 | C24 | 1.521906 |
| C25 | H44 | 1.078071 |
| C25 | C30 | 1.347025 |
| C27 | C28 | 1.531388 |
| C28 | C29 | 1.536898 |
| C28 | H45 | 1.093507 |
| C29 | H46 | 1.095808 |
| C29 | C31 | 1.542901 |
| C30 | C33 | 1.498062 |
| C30 | C32 | 1.442288 |
| C31 | C34 | 1.523425 |
| C31 | H48 | 1.096678 |
| C33 | H52 | 1.096450 |
| C33 | H53 | 1.091280 |
| C34 | H54 | 1.088899 |
| C34 | H55 | 1.093415 |
Solvation input
| CPCM Dielectric | -0.07964388Eh |
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 | -1914.95483848 | Eh |
| Nuclear Repulsion | 4528.11241569 | Eh |
| Electronic Energy | -6443.06725417 | Eh |
| One Electron Energy | -11639.27943566 | Eh |
| Two Electron Energy | 5196.21218149 | Eh |
| Potential Energy | -3822.20501563 | Eh |
| Kinetic Energy | 1907.25017715 | Eh |
| Virial Ratio | 2.00403967 | |
| Dispersion correction | -0.047521084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.60619 | -4.61914 | -2.01295 |
| y | 4.08554 | -4.05324 | 0.03230 |
| z | -8.82064 | 7.08193 | -1.73871 |
| μ [Debye] | 6.76144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.95483848 | Eh |
| Final Single Point Energy | -1915.00235957 | |
| CPCM Dielectric | -0.07964388 | Eh |
| Nuclear Repulsion | 4528.11241569 | Eh |
| Dispersion correction | -0.047521084 | Eh |
Report data
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