GENERAL INFO
| Title: | polyoxin_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398701 |
| 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 | 1.424075 |
| O1 | C22 | 1.394495 |
| O2 | H42 | 0.964754 |
| O2 | C20 | 1.408948 |
| O3 | C21 | 1.399429 |
| O3 | H43 | 0.970028 |
| O4 | H49 | 0.970953 |
| O4 | C24 | 1.321817 |
| O5 | C24 | 1.205231 |
| O6 | C26 | 1.223504 |
| O7 | C27 | 1.229936 |
| O8 | H56 | 0.965639 |
| O8 | C29 | 1.410966 |
| O9 | H57 | 0.972653 |
| O9 | C31 | 1.412671 |
| O10 | C32 | 1.223535 |
| O11 | C33 | 1.414810 |
| O11 | H58 | 0.968020 |
| O12 | C34 | 1.433014 |
| O12 | C35 | 1.332817 |
| O13 | C35 | 1.226228 |
| N14 | C22 | 1.482876 |
| N14 | C25 | 1.362506 |
| N14 | C26 | 1.368764 |
| N15 | H41 | 1.015676 |
| N15 | C23 | 1.432984 |
| N15 | C27 | 1.335762 |
| N16 | H47 | 1.014853 |
| N16 | C26 | 1.361993 |
| N16 | C32 | 1.382662 |
| N17 | H50 | 1.012999 |
| N17 | C28 | 1.450436 |
| N17 | H51 | 1.010650 |
| N18 | C35 | 1.333890 |
| N18 | H60 | 1.006550 |
| N18 | H59 | 1.008837 |
| C19 | H36 | 1.091779 |
| C19 | C23 | 1.542380 |
| C19 | C20 | 1.522949 |
| C20 | C21 | 1.530709 |
| C20 | H37 | 1.096930 |
| C21 | H38 | 1.096483 |
| C21 | C22 | 1.542695 |
| C22 | H39 | 1.095261 |
| C23 | H40 | 1.093630 |
| C23 | C24 | 1.522548 |
| C25 | H44 | 1.077368 |
| C25 | C30 | 1.347602 |
| C27 | C28 | 1.528879 |
| C28 | H45 | 1.094221 |
| C28 | C29 | 1.538445 |
| C29 | C31 | 1.539891 |
| C29 | H46 | 1.091625 |
| C30 | C32 | 1.439070 |
| C30 | C33 | 1.497344 |
| C31 | H48 | 1.096618 |
| C31 | C34 | 1.522431 |
| C33 | H52 | 1.095096 |
| C33 | H53 | 1.090465 |
| C34 | H55 | 1.093183 |
| C34 | H54 | 1.088749 |
Solvation input
| CPCM Dielectric | -0.10298739Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.96402680 | Eh |
| Nuclear Repulsion | 4508.77546082 | Eh |
| Electronic Energy | -6423.73948762 | Eh |
| One Electron Energy | -11599.75058768 | Eh |
| Two Electron Energy | 5176.01110006 | Eh |
| Potential Energy | -3822.15381242 | Eh |
| Kinetic Energy | 1907.18978562 | Eh |
| Virial Ratio | 2.00407628 | |
| Dispersion correction | -0.046463149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.08309 | -4.83730 | -1.75421 |
| y | 3.62041 | -3.09912 | 0.52129 |
| z | -7.91759 | 8.14100 | 0.22341 |
| μ [Debye] | 4.68610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.9640268 | Eh |
| Final Single Point Energy | -1915.01048995 | |
| CPCM Dielectric | -0.10298739 | Eh |
| Nuclear Repulsion | 4508.77546082 | Eh |
| Dispersion correction | -0.046463149 | Eh |
Report data
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