GENERAL INFO
| Title: | oxytetracycline_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396045 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.962511 |
| O1 | C14 | 1.403486 |
| O2 | C15 | 1.405222 |
| O2 | H42 | 0.964738 |
| O3 | H43 | 0.971756 |
| O3 | C17 | 1.408282 |
| O4 | C19 | 1.245742 |
| O5 | H51 | 1.075528 |
| O5 | C20 | 1.283644 |
| O6 | C23 | 1.318697 |
| O6 | H52 | 1.025937 |
| O7 | C22 | 1.220427 |
| O8 | H57 | 0.969210 |
| O8 | C30 | 1.332286 |
| O9 | C31 | 1.252759 |
| N10 | C28 | 1.455527 |
| N10 | C16 | 1.446964 |
| N10 | C29 | 1.450153 |
| N11 | C31 | 1.326287 |
| N11 | H56 | 1.005135 |
| N11 | H55 | 1.010171 |
| C12 | C15 | 1.522108 |
| C12 | H34 | 1.096149 |
| C12 | C16 | 1.545106 |
| C12 | C14 | 1.534306 |
| C13 | C14 | 1.556052 |
| C13 | C18 | 1.506562 |
| C13 | C17 | 1.547394 |
| C13 | H35 | 1.097654 |
| C14 | H36 | 1.089097 |
| C15 | C20 | 1.509912 |
| C15 | C19 | 1.528779 |
| C16 | C22 | 1.533741 |
| C16 | H37 | 1.099022 |
| C17 | C21 | 1.529055 |
| C17 | C25 | 1.531084 |
| C18 | C23 | 1.379259 |
| C18 | C19 | 1.417301 |
| C20 | C24 | 1.380514 |
| C21 | C27 | 1.378679 |
| C21 | C26 | 1.410707 |
| C22 | C24 | 1.452024 |
| C23 | C26 | 1.446482 |
| C24 | C31 | 1.468023 |
| C25 | H38 | 1.088780 |
| C25 | H39 | 1.088783 |
| C25 | H40 | 1.089819 |
| C26 | C30 | 1.411369 |
| C27 | H44 | 1.078753 |
| C27 | C32 | 1.392966 |
| C28 | H47 | 1.090294 |
| C28 | H45 | 1.091598 |
| C28 | H46 | 1.091800 |
| C29 | H49 | 1.090452 |
| C29 | H50 | 1.090770 |
| C29 | H48 | 1.094635 |
| C30 | C33 | 1.394529 |
| C32 | H53 | 1.082223 |
| C32 | C33 | 1.374182 |
| C33 | H54 | 1.081540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.53572494 | Eh |
| Nuclear Repulsion | 3843.59680739 | Eh |
| Electronic Energy | -5483.13253234 | Eh |
| One Electron Energy | -9888.60862875 | Eh |
| Two Electron Energy | 4405.47609641 | Eh |
| Potential Energy | -3272.44936568 | Eh |
| Kinetic Energy | 1632.91364073 | Eh |
| Virial Ratio | 2.00405538 | |
| Dispersion correction | -0.038974029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.53254 | 6.79743 | 0.26489 |
| y | -0.24839 | 0.28419 | 0.03580 |
| z | 24.29923 | -23.52081 | 0.77842 |
| μ [Debye] | 2.09199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.53572494 | Eh |
| Final Single Point Energy | -1639.57469897 | |
| Nuclear Repulsion | 3843.59680739 | Eh |
| Dispersion correction | -0.038974029 | Eh |
Report data
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