GENERAL INFO
| Title: | polyoxin_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398695 |
| 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 | 1.423033 |
| O1 | C22 | 1.392613 |
| O2 | H42 | 0.964604 |
| O2 | C20 | 1.409094 |
| O3 | C21 | 1.400470 |
| O3 | H43 | 0.968337 |
| O4 | H49 | 0.970957 |
| O4 | C24 | 1.321877 |
| O5 | C24 | 1.204903 |
| O6 | C26 | 1.223088 |
| O7 | C27 | 1.229840 |
| O8 | H56 | 0.964531 |
| O8 | C29 | 1.408959 |
| O9 | C31 | 1.412015 |
| O9 | H57 | 0.973347 |
| O10 | C32 | 1.222569 |
| O11 | H58 | 0.968503 |
| O11 | C33 | 1.413963 |
| O12 | C34 | 1.432460 |
| O12 | C35 | 1.331291 |
| O13 | C35 | 1.225697 |
| N14 | C22 | 1.483924 |
| N14 | C25 | 1.362257 |
| N14 | C26 | 1.368029 |
| N15 | H41 | 1.016847 |
| N15 | C27 | 1.336969 |
| N15 | C23 | 1.433232 |
| N16 | H47 | 1.014583 |
| N16 | C26 | 1.362237 |
| N16 | C32 | 1.382662 |
| N17 | H50 | 1.012275 |
| N17 | C28 | 1.451212 |
| N17 | H51 | 1.011287 |
| N18 | C35 | 1.334110 |
| N18 | H60 | 1.006418 |
| N18 | H59 | 1.007761 |
| C19 | H36 | 1.091449 |
| C19 | C23 | 1.541021 |
| C19 | C20 | 1.522893 |
| C20 | C21 | 1.531393 |
| C20 | H37 | 1.097379 |
| C21 | H38 | 1.095869 |
| C21 | C22 | 1.543372 |
| C22 | H39 | 1.094338 |
| C23 | H40 | 1.093193 |
| C23 | C24 | 1.524876 |
| C25 | H44 | 1.078355 |
| C25 | C30 | 1.347678 |
| C27 | C28 | 1.527902 |
| C28 | H45 | 1.097812 |
| C28 | C29 | 1.535670 |
| C29 | C31 | 1.540811 |
| C29 | H46 | 1.091635 |
| C30 | C32 | 1.440983 |
| C30 | C33 | 1.498003 |
| C31 | C34 | 1.523025 |
| C31 | H48 | 1.095984 |
| C33 | H53 | 1.090999 |
| C33 | H52 | 1.095364 |
| C34 | H55 | 1.093269 |
| C34 | H54 | 1.088638 |
Solvation input
| CPCM Dielectric | -0.10312789Eh |
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 | -1914.96327979 | Eh |
| Nuclear Repulsion | 4518.33010076 | Eh |
| Electronic Energy | -6433.29338056 | Eh |
| One Electron Energy | -11619.15445542 | Eh |
| Two Electron Energy | 5185.86107486 | Eh |
| Potential Energy | -3822.15137059 | Eh |
| Kinetic Energy | 1907.18809080 | Eh |
| Virial Ratio | 2.00407678 | |
| Dispersion correction | -0.046673426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.64709 | -4.61278 | -1.96569 |
| y | 3.55168 | -2.93634 | 0.61534 |
| z | -8.63502 | 8.53926 | -0.09575 |
| μ [Debye] | 5.24113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.96327979 | Eh |
| Final Single Point Energy | -1915.00995322 | |
| CPCM Dielectric | -0.10312789 | Eh |
| Nuclear Repulsion | 4518.33010076 | Eh |
| Dispersion correction | -0.046673426 | Eh |
Report data
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