GENERAL INFO
| Title: | oxytetracycline_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452195 |
| 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 | 0.962241 |
| O1 | C14 | 1.415319 |
| O2 | C15 | 1.409495 |
| O2 | H42 | 0.962211 |
| O3 | H43 | 0.962014 |
| O3 | C17 | 1.427557 |
| O4 | C19 | 1.222210 |
| O5 | H51 | 1.030040 |
| O5 | C20 | 1.291740 |
| O6 | C23 | 1.259022 |
| O7 | C22 | 1.226382 |
| O8 | C30 | 1.321982 |
| O8 | H56 | 1.029413 |
| O9 | C31 | 1.249282 |
| N10 | C28 | 1.439239 |
| N10 | C29 | 1.438208 |
| N10 | C16 | 1.438159 |
| N11 | H54 | 1.012734 |
| N11 | H55 | 1.003551 |
| N11 | C31 | 1.333828 |
| C12 | H34 | 1.095741 |
| C12 | C15 | 1.532468 |
| C12 | C16 | 1.543900 |
| C12 | C14 | 1.546929 |
| C13 | H35 | 1.094894 |
| C13 | C18 | 1.511201 |
| C13 | C14 | 1.535832 |
| C13 | C17 | 1.535923 |
| C14 | H36 | 1.096954 |
| C15 | C20 | 1.512058 |
| C15 | C19 | 1.566585 |
| C16 | H37 | 1.099433 |
| C16 | C22 | 1.527146 |
| C17 | C25 | 1.534018 |
| C17 | C21 | 1.505126 |
| C18 | C23 | 1.405522 |
| C18 | C19 | 1.424403 |
| C20 | C24 | 1.382200 |
| C21 | C27 | 1.386333 |
| C21 | C26 | 1.396046 |
| C22 | C24 | 1.447764 |
| C23 | C26 | 1.493038 |
| C24 | C31 | 1.467062 |
| C25 | H39 | 1.095416 |
| C25 | H40 | 1.090847 |
| C25 | H38 | 1.087601 |
| C26 | C30 | 1.412146 |
| C27 | H44 | 1.080075 |
| C27 | C32 | 1.390703 |
| C28 | H46 | 1.090995 |
| C28 | H47 | 1.096860 |
| C28 | H45 | 1.093752 |
| C29 | H50 | 1.089901 |
| C29 | H49 | 1.097967 |
| C29 | H48 | 1.093032 |
| C30 | C33 | 1.399319 |
| C32 | C33 | 1.380217 |
| C32 | H52 | 1.083756 |
| C33 | H53 | 1.082746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99853036 | Eh |
| Nuclear Repulsion | 3819.69831126 | Eh |
| Electronic Energy | -5458.69684162 | Eh |
| One Electron Energy | -9870.15406040 | Eh |
| Two Electron Energy | 4411.45721878 | Eh |
| Potential Energy | -3271.43565066 | Eh |
| Kinetic Energy | 1632.43712030 | Eh |
| Virial Ratio | 2.00401940 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.47186 | 10.86050 | 0.38864 |
| y | -4.72003 | 5.27556 | 0.55553 |
| z | 16.38431 | -14.11664 | 2.26767 |
| μ [Debye] | 6.01606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99853036 | Eh |
| Dispersion correction | -0.03805648 | Eh |
| Final Single Point Energy | -1639.03658683 | Eh |
| Nuclear Repulsion | 3819.69831126 | Eh |
Report data
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