GENERAL INFO
| Title: | oxytetracycline_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271102 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.406786 |
| O1 | H41 | 0.962158 |
| O2 | C15 | 1.404154 |
| O2 | H42 | 0.964658 |
| O3 | C17 | 1.416392 |
| O3 | H43 | 0.962019 |
| O4 | C19 | 1.242853 |
| O5 | C20 | 1.284333 |
| O5 | H51 | 1.078039 |
| O6 | C23 | 1.320270 |
| O6 | H52 | 1.025217 |
| O7 | C22 | 1.221514 |
| O8 | C30 | 1.331288 |
| O8 | H57 | 0.969429 |
| O9 | C31 | 1.253547 |
| N10 | C28 | 1.443942 |
| N10 | C29 | 1.443431 |
| N10 | C16 | 1.442242 |
| N11 | C31 | 1.325661 |
| N11 | H55 | 1.011217 |
| N11 | H56 | 1.005035 |
| C12 | C14 | 1.538104 |
| C12 | C16 | 1.538040 |
| C12 | C15 | 1.518695 |
| C12 | H34 | 1.095400 |
| C13 | C14 | 1.554696 |
| C13 | C17 | 1.544646 |
| C13 | C18 | 1.505246 |
| C13 | H35 | 1.098459 |
| C14 | H36 | 1.090260 |
| C15 | C19 | 1.527305 |
| C15 | C20 | 1.505321 |
| C16 | C22 | 1.536322 |
| C16 | H37 | 1.098475 |
| C17 | C21 | 1.532355 |
| C17 | C25 | 1.522422 |
| C18 | C19 | 1.420804 |
| C18 | C23 | 1.378424 |
| C20 | C24 | 1.378687 |
| C21 | C26 | 1.413625 |
| C21 | C27 | 1.378820 |
| C22 | C24 | 1.449576 |
| C23 | C26 | 1.448597 |
| C24 | C31 | 1.467139 |
| C25 | H39 | 1.088964 |
| C25 | H38 | 1.088846 |
| C25 | H40 | 1.087014 |
| C26 | C30 | 1.411977 |
| C27 | C32 | 1.393028 |
| C27 | H44 | 1.078936 |
| C28 | H45 | 1.095319 |
| C28 | H46 | 1.091840 |
| C28 | H47 | 1.089741 |
| C29 | H49 | 1.096968 |
| C29 | H48 | 1.091438 |
| C29 | H50 | 1.090850 |
| C30 | C33 | 1.394569 |
| C32 | C33 | 1.374864 |
| C32 | H53 | 1.082185 |
| C33 | H54 | 1.081522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.53283559 | Eh |
| Nuclear Repulsion | 3818.30089383 | Eh |
| Electronic Energy | -5457.83372941 | Eh |
| One Electron Energy | -9838.09037638 | Eh |
| Two Electron Energy | 4380.25664697 | Eh |
| Potential Energy | -3272.45809708 | Eh |
| Kinetic Energy | 1632.92526149 | Eh |
| Virial Ratio | 2.00404646 | |
| Dispersion correction | -0.038349598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.99180 | 4.74321 | -0.24860 |
| y | 1.14626 | -1.21993 | -0.07367 |
| z | 24.03347 | -23.95124 | 0.08224 |
| μ [Debye] | 0.69140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.53283559 | Eh |
| Nuclear Repulsion | 3818.30089383 | Eh |
| Dispersion correction | -0.038349598 | Eh |
Report data
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