GENERAL INFO
| Title: | polyoxin_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398711 |
| 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 | 1.418454 |
| O1 | C22 | 1.388878 |
| O2 | H42 | 0.964947 |
| O2 | C20 | 1.397031 |
| O3 | C21 | 1.390039 |
| O3 | H43 | 0.970464 |
| O4 | H49 | 0.966977 |
| O4 | C24 | 1.330315 |
| O5 | C24 | 1.198340 |
| O6 | C26 | 1.220430 |
| O7 | C27 | 1.222320 |
| O8 | H56 | 0.964011 |
| O8 | C29 | 1.402293 |
| O9 | C31 | 1.406059 |
| O9 | H57 | 0.975079 |
| O10 | C32 | 1.214124 |
| O11 | H58 | 0.967268 |
| O11 | C33 | 1.404581 |
| O12 | C34 | 1.420122 |
| O12 | C35 | 1.329804 |
| O13 | C35 | 1.217756 |
| N14 | C22 | 1.477037 |
| N14 | C25 | 1.367064 |
| N14 | C26 | 1.369365 |
| N15 | H41 | 1.015498 |
| N15 | C23 | 1.430805 |
| N15 | C27 | 1.341570 |
| N16 | H47 | 1.010229 |
| N16 | C26 | 1.360544 |
| N16 | C32 | 1.390776 |
| N17 | H50 | 1.010206 |
| N17 | C28 | 1.451347 |
| N17 | H51 | 1.011278 |
| N18 | H60 | 1.002935 |
| N18 | C35 | 1.343412 |
| N18 | H59 | 1.009427 |
| C19 | H36 | 1.092452 |
| C19 | C23 | 1.540581 |
| C19 | C20 | 1.524438 |
| C20 | C21 | 1.532271 |
| C20 | H37 | 1.100420 |
| C21 | H38 | 1.096744 |
| C21 | C22 | 1.545220 |
| C22 | H39 | 1.097290 |
| C23 | H40 | 1.094325 |
| C23 | C24 | 1.520952 |
| C25 | H44 | 1.078061 |
| C25 | C30 | 1.346050 |
| C27 | C28 | 1.529058 |
| C28 | H45 | 1.099681 |
| C28 | C29 | 1.538198 |
| C29 | C31 | 1.545637 |
| C29 | H46 | 1.091903 |
| C30 | C32 | 1.447784 |
| C30 | C33 | 1.504366 |
| C31 | C34 | 1.521992 |
| C31 | H48 | 1.098883 |
| C33 | H52 | 1.097808 |
| C33 | H53 | 1.089617 |
| C34 | H55 | 1.094934 |
| C34 | H54 | 1.089830 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90308995 | Eh |
| Nuclear Repulsion | 4543.54067332 | Eh |
| Electronic Energy | -6458.44376327 | Eh |
| One Electron Energy | -11669.72213044 | Eh |
| Two Electron Energy | 5211.27836718 | Eh |
| Potential Energy | -3822.34144103 | Eh |
| Kinetic Energy | 1907.43835108 | Eh |
| Virial Ratio | 2.00391349 | |
| Dispersion correction | -0.047151241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.23339 | -3.87307 | -0.63968 |
| y | 2.80722 | -2.57287 | 0.23435 |
| z | -8.89494 | 8.41439 | -0.48055 |
| μ [Debye] | 2.11908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90308995 | Eh |
| Final Single Point Energy | -1914.95024119 | |
| Nuclear Repulsion | 4543.54067332 | Eh |
| Dispersion correction | -0.047151241 | Eh |
Report data
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