GENERAL INFO
| Title: | polyoxin_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398705 |
| 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 | 1.422816 |
| O1 | C22 | 1.388552 |
| O2 | H42 | 0.964760 |
| O2 | C20 | 1.403976 |
| O3 | C21 | 1.394675 |
| O3 | H43 | 0.968335 |
| O4 | H49 | 0.970818 |
| O4 | C24 | 1.322051 |
| O5 | C24 | 1.202888 |
| O6 | C26 | 1.222001 |
| O7 | C27 | 1.222603 |
| O8 | H56 | 0.964535 |
| O8 | C29 | 1.407248 |
| O9 | C31 | 1.409491 |
| O9 | H57 | 0.973757 |
| O10 | C32 | 1.222571 |
| O11 | C33 | 1.411383 |
| O11 | H58 | 0.962684 |
| O12 | C34 | 1.430352 |
| O12 | C35 | 1.330609 |
| O13 | C35 | 1.223591 |
| N14 | C22 | 1.482744 |
| N14 | C25 | 1.364078 |
| N14 | C26 | 1.367847 |
| N15 | C27 | 1.344438 |
| N15 | C23 | 1.431628 |
| N15 | H41 | 1.015229 |
| N16 | H47 | 1.014134 |
| N16 | C26 | 1.362623 |
| N16 | C32 | 1.380666 |
| N17 | H51 | 1.012873 |
| N17 | C28 | 1.451206 |
| N17 | H50 | 1.012030 |
| N18 | C35 | 1.334872 |
| N18 | H60 | 1.006105 |
| N18 | H59 | 1.007650 |
| C19 | H36 | 1.091763 |
| C19 | C23 | 1.538117 |
| C19 | C20 | 1.523259 |
| C20 | C21 | 1.532596 |
| C20 | H37 | 1.098070 |
| C21 | H38 | 1.096454 |
| C21 | C22 | 1.544459 |
| C22 | H39 | 1.095318 |
| C23 | H40 | 1.093903 |
| C23 | C24 | 1.524533 |
| C25 | H44 | 1.078742 |
| C25 | C30 | 1.346536 |
| C27 | C28 | 1.526733 |
| C28 | H45 | 1.098399 |
| C28 | C29 | 1.539307 |
| C29 | C31 | 1.540608 |
| C29 | H46 | 1.094456 |
| C30 | C32 | 1.440875 |
| C30 | C33 | 1.499019 |
| C31 | C34 | 1.524193 |
| C31 | H48 | 1.096767 |
| C33 | H53 | 1.090961 |
| C33 | H52 | 1.096525 |
| C34 | H55 | 1.094184 |
| C34 | H54 | 1.089325 |
Solvation input
| CPCM Dielectric | -0.08098850Eh |
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 | -1914.95256644 | Eh |
| Nuclear Repulsion | 4490.32242724 | Eh |
| Electronic Energy | -6405.27499368 | Eh |
| One Electron Energy | -11562.96763084 | Eh |
| Two Electron Energy | 5157.69263716 | Eh |
| Potential Energy | -3822.19941436 | Eh |
| Kinetic Energy | 1907.24684793 | Eh |
| Virial Ratio | 2.00404023 | |
| Dispersion correction | -0.045948005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.26094 | -4.70372 | -0.44278 |
| y | 4.41372 | -3.42888 | 0.98485 |
| z | -9.01920 | 8.58204 | -0.43716 |
| μ [Debye] | 2.96104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.95256644 | Eh |
| Final Single Point Energy | -1914.99851444 | |
| CPCM Dielectric | -0.0809885 | Eh |
| Nuclear Repulsion | 4490.32242724 | Eh |
| Dispersion correction | -0.045948005 | Eh |
Report data
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