GENERAL INFO
| Title: | polyoxin_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398703 |
| 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 | 1.421952 |
| O1 | C22 | 1.389567 |
| O2 | H42 | 0.964779 |
| O2 | C20 | 1.404699 |
| O3 | C21 | 1.394357 |
| O3 | H43 | 0.968640 |
| O4 | H49 | 0.970951 |
| O4 | C24 | 1.321798 |
| O5 | C24 | 1.202861 |
| O6 | C26 | 1.222359 |
| O7 | C27 | 1.227089 |
| O8 | C29 | 1.406901 |
| O8 | H56 | 0.964510 |
| O9 | H57 | 0.973628 |
| O9 | C31 | 1.409745 |
| O10 | C32 | 1.219722 |
| O11 | H58 | 0.968179 |
| O11 | C33 | 1.411142 |
| O12 | C34 | 1.430144 |
| O12 | C35 | 1.330084 |
| O13 | C35 | 1.223299 |
| N14 | C22 | 1.482296 |
| N14 | C25 | 1.362575 |
| N14 | C26 | 1.368394 |
| N15 | H41 | 1.016778 |
| N15 | C23 | 1.432933 |
| N15 | C27 | 1.339463 |
| N16 | H47 | 1.014049 |
| N16 | C26 | 1.360948 |
| N16 | C32 | 1.384376 |
| N17 | H50 | 1.012376 |
| N17 | C28 | 1.450980 |
| N17 | H51 | 1.011717 |
| N18 | C35 | 1.335763 |
| N18 | H60 | 1.006263 |
| N18 | H59 | 1.007602 |
| C19 | H36 | 1.091729 |
| C19 | C23 | 1.540564 |
| C19 | C20 | 1.522959 |
| C20 | C21 | 1.531625 |
| C20 | H37 | 1.098047 |
| C21 | H38 | 1.096296 |
| C21 | C22 | 1.544949 |
| C22 | H39 | 1.095379 |
| C23 | H40 | 1.094035 |
| C23 | C24 | 1.524960 |
| C25 | H44 | 1.078334 |
| C25 | C30 | 1.347122 |
| C27 | C28 | 1.529401 |
| C28 | H45 | 1.098544 |
| C28 | C29 | 1.537077 |
| C29 | C31 | 1.542316 |
| C29 | H46 | 1.092015 |
| C30 | C32 | 1.443083 |
| C30 | C33 | 1.498643 |
| C31 | H48 | 1.096630 |
| C31 | C34 | 1.523980 |
| C33 | H53 | 1.091068 |
| C33 | H52 | 1.095948 |
| C34 | H55 | 1.094083 |
| C34 | H54 | 1.089216 |
Solvation input
| CPCM Dielectric | -0.08056764Eh |
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 | -1914.95452120 | Eh |
| Nuclear Repulsion | 4531.20633448 | Eh |
| Electronic Energy | -6446.16085568 | Eh |
| One Electron Energy | -11645.18731752 | Eh |
| Two Electron Energy | 5199.02646183 | Eh |
| Potential Energy | -3822.19939407 | Eh |
| Kinetic Energy | 1907.24487287 | Eh |
| Virial Ratio | 2.00404230 | |
| Dispersion correction | -0.046997335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.73282 | -4.37857 | -1.64575 |
| y | 3.35261 | -2.74368 | 0.60893 |
| z | -8.63804 | 8.40794 | -0.23009 |
| μ [Debye] | 4.49850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.9545212 | Eh |
| Final Single Point Energy | -1915.00151854 | |
| CPCM Dielectric | -0.08056764 | Eh |
| Nuclear Repulsion | 4531.20633448 | Eh |
| Dispersion correction | -0.046997335 | Eh |
Report data
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