GENERAL INFO
| Title: | oxytetracycline_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396036 |
| 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 | 0.963592 |
| O1 | C14 | 1.415728 |
| O2 | H42 | 0.966265 |
| O2 | C15 | 1.402303 |
| O3 | H43 | 0.964547 |
| O3 | C17 | 1.420988 |
| O4 | C19 | 1.246813 |
| O5 | C20 | 1.290153 |
| O5 | H51 | 1.044331 |
| O6 | C23 | 1.319951 |
| O6 | H52 | 1.012228 |
| O7 | C22 | 1.227218 |
| O8 | H57 | 0.971517 |
| O8 | C30 | 1.341967 |
| O9 | C31 | 1.258616 |
| N10 | C16 | 1.453314 |
| N10 | C29 | 1.447055 |
| N10 | C28 | 1.447954 |
| N11 | C31 | 1.321440 |
| N11 | H56 | 1.008447 |
| N11 | H55 | 1.009402 |
| C12 | C15 | 1.521411 |
| C12 | H34 | 1.096182 |
| C12 | C16 | 1.534661 |
| C12 | C14 | 1.538801 |
| C13 | C18 | 1.506811 |
| C13 | H35 | 1.097008 |
| C13 | C14 | 1.546982 |
| C13 | C17 | 1.540304 |
| C14 | H36 | 1.093044 |
| C15 | C20 | 1.508366 |
| C15 | C19 | 1.526571 |
| C16 | C22 | 1.532217 |
| C16 | H37 | 1.096837 |
| C17 | C25 | 1.523289 |
| C17 | C21 | 1.530591 |
| C18 | C23 | 1.376965 |
| C18 | C19 | 1.415978 |
| C20 | C24 | 1.379051 |
| C21 | C26 | 1.411239 |
| C21 | C27 | 1.380254 |
| C22 | C24 | 1.447242 |
| C23 | C26 | 1.448954 |
| C24 | C31 | 1.469574 |
| C25 | H38 | 1.088318 |
| C25 | H40 | 1.089468 |
| C25 | H39 | 1.090732 |
| C26 | C30 | 1.408585 |
| C27 | H44 | 1.079569 |
| C27 | C32 | 1.394019 |
| C28 | H46 | 1.091229 |
| C28 | H45 | 1.090743 |
| C28 | H47 | 1.097528 |
| C29 | H50 | 1.090173 |
| C29 | H49 | 1.091940 |
| C29 | H48 | 1.096342 |
| C30 | C33 | 1.394693 |
| C32 | H53 | 1.082061 |
| C32 | C33 | 1.376325 |
| C33 | H54 | 1.082283 |
Solvation input
| CPCM Dielectric | -0.06706831Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.56571546 | Eh |
| Nuclear Repulsion | 3814.64586986 | Eh |
| Electronic Energy | -5454.21158532 | Eh |
| One Electron Energy | -9832.48378139 | Eh |
| Two Electron Energy | 4378.27219608 | Eh |
| Potential Energy | -3272.32392461 | Eh |
| Kinetic Energy | 1632.75820915 | Eh |
| Virial Ratio | 2.00416933 | |
| Dispersion correction | -0.038064510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.88921 | 3.46838 | -1.42083 |
| y | 1.37535 | -1.30757 | 0.06778 |
| z | 26.15309 | -23.98040 | 2.17269 |
| μ [Debye] | 6.60082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56571546 | Eh |
| Final Single Point Energy | -1639.60377997 | |
| CPCM Dielectric | -0.06706831 | Eh |
| Nuclear Repulsion | 3814.64586986 | Eh |
| Dispersion correction | -0.038064510 | Eh |
Report data
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