GENERAL INFO
| Title: | polyoxin_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398712 |
| 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 | 1.417691 |
| O1 | C22 | 1.387493 |
| O2 | H42 | 0.964879 |
| O2 | C20 | 1.396395 |
| O3 | C21 | 1.390216 |
| O3 | H43 | 0.970137 |
| O4 | H49 | 0.966899 |
| O4 | C24 | 1.330140 |
| O5 | C24 | 1.198436 |
| O6 | C26 | 1.221428 |
| O7 | C27 | 1.219859 |
| O8 | H56 | 0.963680 |
| O8 | C29 | 1.401381 |
| O9 | H57 | 0.975238 |
| O9 | C31 | 1.404717 |
| O10 | C32 | 1.217210 |
| O11 | C33 | 1.393807 |
| O11 | H58 | 0.966203 |
| O12 | C35 | 1.332930 |
| O12 | C34 | 1.419848 |
| O13 | C35 | 1.218135 |
| N14 | C22 | 1.477081 |
| N14 | C25 | 1.369538 |
| N14 | C26 | 1.365890 |
| N15 | H41 | 1.014929 |
| N15 | C27 | 1.342387 |
| N15 | C23 | 1.430748 |
| N16 | H47 | 1.009777 |
| N16 | C26 | 1.363296 |
| N16 | C32 | 1.387584 |
| N17 | H51 | 1.010747 |
| N17 | C28 | 1.451229 |
| N17 | H50 | 1.011634 |
| N18 | H59 | 1.010253 |
| N18 | C35 | 1.340217 |
| N18 | H60 | 1.002811 |
| C19 | H36 | 1.092244 |
| C19 | C23 | 1.539976 |
| C19 | C20 | 1.525031 |
| C20 | C21 | 1.533233 |
| C20 | H37 | 1.100579 |
| C21 | H38 | 1.097203 |
| C21 | C22 | 1.545360 |
| C22 | H39 | 1.096807 |
| C23 | H40 | 1.094171 |
| C23 | C24 | 1.522108 |
| C25 | H44 | 1.077108 |
| C25 | C30 | 1.343097 |
| C27 | C28 | 1.528109 |
| C28 | H45 | 1.099747 |
| C28 | C29 | 1.537852 |
| C29 | C31 | 1.544904 |
| C29 | H46 | 1.093772 |
| C30 | C33 | 1.507395 |
| C30 | C32 | 1.442786 |
| C31 | C34 | 1.523087 |
| C31 | H48 | 1.099038 |
| C33 | H52 | 1.092670 |
| C33 | H53 | 1.099878 |
| C34 | H55 | 1.094943 |
| C34 | H54 | 1.090196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90266648 | Eh |
| Nuclear Repulsion | 4526.59389596 | Eh |
| Electronic Energy | -6441.49656245 | Eh |
| One Electron Energy | -11635.34157482 | Eh |
| Two Electron Energy | 5193.84501237 | Eh |
| Potential Energy | -3822.34509487 | Eh |
| Kinetic Energy | 1907.44242839 | Eh |
| Virial Ratio | 2.00391112 | |
| Dispersion correction | -0.046574630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.34637 | -4.47038 | -0.12401 |
| y | 4.07435 | -3.39151 | 0.68284 |
| z | -9.23999 | 8.50327 | -0.73672 |
| μ [Debye] | 2.57262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90266648 | Eh |
| Final Single Point Energy | -1914.94924111 | |
| Nuclear Repulsion | 4526.59389596 | Eh |
| Dispersion correction | -0.046574630 | Eh |
Report data
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