GENERAL INFO
| Title: | polyoxin_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398715 |
| 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 | 1.416956 |
| O1 | C22 | 1.390554 |
| O2 | C20 | 1.396182 |
| O2 | H42 | 0.964781 |
| O3 | C21 | 1.390960 |
| O3 | H43 | 0.968588 |
| O4 | H49 | 0.967156 |
| O4 | C24 | 1.327600 |
| O5 | C24 | 1.199859 |
| O6 | C26 | 1.217729 |
| O7 | C27 | 1.220777 |
| O8 | H56 | 0.967510 |
| O8 | C29 | 1.408670 |
| O9 | H57 | 0.973604 |
| O9 | C31 | 1.407157 |
| O10 | C32 | 1.209732 |
| O11 | H58 | 0.967837 |
| O11 | C33 | 1.407477 |
| O12 | C35 | 1.342374 |
| O12 | C34 | 1.423020 |
| O13 | C35 | 1.216246 |
| N14 | C22 | 1.479630 |
| N14 | C25 | 1.366716 |
| N14 | C26 | 1.373041 |
| N15 | H41 | 1.008088 |
| N15 | C23 | 1.434879 |
| N15 | C27 | 1.347465 |
| N16 | C26 | 1.364869 |
| N16 | C32 | 1.395510 |
| N16 | H47 | 1.011352 |
| N17 | H51 | 1.008304 |
| N17 | H50 | 1.009429 |
| N17 | C28 | 1.438309 |
| N18 | H59 | 1.011489 |
| N18 | C35 | 1.342413 |
| N18 | H60 | 1.006251 |
| C19 | H36 | 1.092483 |
| C19 | C23 | 1.543403 |
| C19 | C20 | 1.523250 |
| C20 | C21 | 1.531705 |
| C20 | H37 | 1.100532 |
| C21 | H38 | 1.094070 |
| C21 | C22 | 1.545895 |
| C22 | H39 | 1.096766 |
| C23 | H40 | 1.094041 |
| C23 | C24 | 1.521218 |
| C25 | H44 | 1.077558 |
| C25 | C30 | 1.345095 |
| C27 | C28 | 1.535466 |
| C28 | C29 | 1.532591 |
| C28 | H45 | 1.094433 |
| C29 | C31 | 1.541266 |
| C29 | H46 | 1.098076 |
| C30 | C33 | 1.499282 |
| C30 | C32 | 1.448307 |
| C31 | C34 | 1.522844 |
| C31 | H48 | 1.095346 |
| C33 | H52 | 1.097061 |
| C33 | H53 | 1.090221 |
| C34 | H54 | 1.089979 |
| C34 | H55 | 1.093635 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90316138 | Eh |
| Nuclear Repulsion | 4538.44287454 | Eh |
| Electronic Energy | -6453.34603592 | Eh |
| One Electron Energy | -11658.68691463 | Eh |
| Two Electron Energy | 5205.34087872 | Eh |
| Potential Energy | -3822.33021912 | Eh |
| Kinetic Energy | 1907.42705774 | Eh |
| Virial Ratio | 2.00391947 | |
| Dispersion correction | -0.047808100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.99559 | -3.27153 | -2.27594 |
| y | 3.78167 | -3.93719 | -0.15552 |
| z | -8.35495 | 7.59475 | -0.76020 |
| μ [Debye] | 6.11194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90316138 | Eh |
| Final Single Point Energy | -1914.95096948 | |
| Nuclear Repulsion | 4538.44287454 | Eh |
| Dispersion correction | -0.047808100 | Eh |
Report data
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