GENERAL INFO
| Title: | oxytetracycline_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452202 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.964240 |
| O1 | C14 | 1.418722 |
| O2 | C15 | 1.404684 |
| O2 | H42 | 0.964234 |
| O3 | C17 | 1.420922 |
| O3 | H43 | 0.965253 |
| O4 | C19 | 1.232742 |
| O5 | H51 | 1.034572 |
| O5 | C20 | 1.291236 |
| O6 | C23 | 1.265191 |
| O7 | C22 | 1.225703 |
| O8 | C30 | 1.332318 |
| O8 | H56 | 1.010681 |
| O9 | C31 | 1.255113 |
| N10 | C28 | 1.442346 |
| N10 | C29 | 1.442175 |
| N10 | C16 | 1.439073 |
| N11 | H54 | 1.010156 |
| N11 | H55 | 1.007938 |
| N11 | C31 | 1.324870 |
| C12 | H34 | 1.096146 |
| C12 | C15 | 1.531106 |
| C12 | C16 | 1.542666 |
| C12 | C14 | 1.537170 |
| C13 | C17 | 1.546492 |
| C13 | C14 | 1.541614 |
| C13 | H35 | 1.094869 |
| C13 | C18 | 1.509638 |
| C14 | H36 | 1.097382 |
| C15 | C20 | 1.514109 |
| C15 | C19 | 1.556629 |
| C16 | H37 | 1.098329 |
| C16 | C22 | 1.529210 |
| C17 | C21 | 1.513008 |
| C17 | C25 | 1.528506 |
| C18 | C23 | 1.404646 |
| C18 | C19 | 1.419921 |
| C20 | C24 | 1.382546 |
| C21 | C27 | 1.387902 |
| C21 | C26 | 1.397873 |
| C22 | C24 | 1.450153 |
| C23 | C26 | 1.484597 |
| C24 | C31 | 1.471983 |
| C25 | H38 | 1.092315 |
| C25 | H39 | 1.091180 |
| C25 | H40 | 1.089587 |
| C26 | C30 | 1.410475 |
| C27 | C32 | 1.390883 |
| C27 | H44 | 1.081830 |
| C28 | H47 | 1.097073 |
| C28 | H46 | 1.091583 |
| C28 | H45 | 1.093476 |
| C29 | H49 | 1.090659 |
| C29 | H48 | 1.097671 |
| C29 | H50 | 1.092832 |
| C30 | C33 | 1.395930 |
| C32 | C33 | 1.380286 |
| C32 | H52 | 1.082997 |
| C33 | H53 | 1.083176 |
Solvation input
| CPCM Dielectric | -0.11780388Eh |
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 | -1639.09139443 | Eh |
| Nuclear Repulsion | 3821.31332108 | Eh |
| Electronic Energy | -5460.40471551 | Eh |
| One Electron Energy | -9874.66142371 | Eh |
| Two Electron Energy | 4414.25670820 | Eh |
| Potential Energy | -3271.43791124 | Eh |
| Kinetic Energy | 1632.34651681 | Eh |
| Virial Ratio | 2.00413201 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.62264 | 11.05118 | -0.57146 |
| y | -5.68354 | 5.07258 | -0.61096 |
| z | 17.49407 | -13.57372 | 3.92035 |
| μ [Debye] | 10.18909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09139443 | Eh |
| Dispersion correction | -0.03818436 | Eh |
| Final Single Point Energy | -1639.12957879 | Eh |
| CPCM Dielectric | -0.11780388 | Eh |
| Nuclear Repulsion | 3821.31332108 | Eh |
Report data
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