GENERAL INFO
| Title: | polyoxin_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398718 |
| 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 | 1.418962 |
| O1 | C22 | 1.389382 |
| O2 | H42 | 0.964807 |
| O2 | C20 | 1.397792 |
| O3 | C21 | 1.389643 |
| O3 | H43 | 0.970970 |
| O4 | C24 | 1.329978 |
| O4 | H49 | 0.966907 |
| O5 | C24 | 1.198501 |
| O6 | C26 | 1.221100 |
| O7 | C27 | 1.219929 |
| O8 | H56 | 0.967375 |
| O8 | C29 | 1.403752 |
| O9 | H57 | 0.973818 |
| O9 | C31 | 1.406187 |
| O10 | C32 | 1.218573 |
| O11 | C33 | 1.394423 |
| O11 | H58 | 0.965492 |
| O12 | C35 | 1.337313 |
| O12 | C34 | 1.419647 |
| O13 | C35 | 1.218568 |
| N14 | C22 | 1.477734 |
| N14 | C25 | 1.369939 |
| N14 | C26 | 1.366400 |
| N15 | H41 | 1.015979 |
| N15 | C27 | 1.341451 |
| N15 | C23 | 1.432371 |
| N16 | H47 | 1.010098 |
| N16 | C26 | 1.364474 |
| N16 | C32 | 1.386170 |
| N17 | C28 | 1.449721 |
| N17 | H51 | 1.010886 |
| N17 | H50 | 1.008842 |
| N18 | C35 | 1.337650 |
| N18 | H60 | 1.002918 |
| N18 | H59 | 1.012532 |
| C19 | H36 | 1.093093 |
| C19 | C23 | 1.543357 |
| C19 | C20 | 1.524950 |
| C20 | C21 | 1.532507 |
| C20 | H37 | 1.099402 |
| C21 | H38 | 1.097258 |
| C21 | C22 | 1.544094 |
| C22 | H39 | 1.097615 |
| C23 | C24 | 1.519302 |
| C23 | H40 | 1.094014 |
| C25 | H44 | 1.076567 |
| C25 | C30 | 1.343658 |
| C27 | C28 | 1.531016 |
| C28 | H45 | 1.095348 |
| C28 | C29 | 1.539373 |
| C29 | C31 | 1.547520 |
| C29 | H46 | 1.094060 |
| C30 | C32 | 1.440085 |
| C30 | C33 | 1.506932 |
| C31 | C34 | 1.522246 |
| C31 | H48 | 1.100380 |
| C33 | H52 | 1.092746 |
| C33 | H53 | 1.099714 |
| C34 | H55 | 1.094609 |
| C34 | H54 | 1.090504 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.90267269 | Eh |
| Nuclear Repulsion | 4510.99273601 | Eh |
| Electronic Energy | -6425.89540870 | Eh |
| One Electron Energy | -11604.20999389 | Eh |
| Two Electron Energy | 5178.31458519 | Eh |
| Potential Energy | -3822.33877130 | Eh |
| Kinetic Energy | 1907.43609861 | Eh |
| Virial Ratio | 2.00391446 | |
| Dispersion correction | -0.046181522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.83158 | -4.80503 | 0.02655 |
| y | 4.15780 | -3.56388 | 0.59392 |
| z | -8.76743 | 8.04132 | -0.72612 |
| μ [Debye] | 2.38535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.90267269 | Eh |
| Final Single Point Energy | -1914.94885421 | |
| Nuclear Repulsion | 4510.99273601 | Eh |
| Dispersion correction | -0.046181522 | Eh |
Report data
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