GENERAL INFO
| Title: | oxytetracycline_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271105 |
| 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 | 1.418876 |
| O1 | H41 | 0.963640 |
| O2 | C15 | 1.402296 |
| O2 | H42 | 0.964711 |
| O3 | C17 | 1.402339 |
| O3 | H43 | 0.967021 |
| O4 | C19 | 1.236501 |
| O5 | C20 | 1.283457 |
| O5 | H51 | 1.091392 |
| O6 | C23 | 1.325417 |
| O6 | H52 | 1.006579 |
| O7 | C22 | 1.220859 |
| O8 | C30 | 1.334041 |
| O8 | H57 | 0.968058 |
| O9 | H51 | 1.323693 |
| O9 | C31 | 1.255509 |
| N10 | C28 | 1.444303 |
| N10 | C29 | 1.443623 |
| N10 | C16 | 1.436504 |
| N11 | C31 | 1.324958 |
| N11 | H55 | 1.011109 |
| N11 | H56 | 1.005132 |
| C12 | C14 | 1.549679 |
| C12 | C16 | 1.543703 |
| C12 | C15 | 1.532477 |
| C12 | H34 | 1.095417 |
| C13 | C17 | 1.542112 |
| C13 | C14 | 1.539733 |
| C13 | C18 | 1.494515 |
| C13 | H35 | 1.095390 |
| C14 | H36 | 1.092595 |
| C15 | C19 | 1.540131 |
| C15 | C20 | 1.510190 |
| C16 | C22 | 1.534363 |
| C16 | H37 | 1.099181 |
| C17 | C25 | 1.535873 |
| C17 | C21 | 1.520395 |
| C18 | C19 | 1.424753 |
| C18 | C23 | 1.373417 |
| C20 | C24 | 1.379223 |
| C21 | C26 | 1.411408 |
| C21 | C27 | 1.377445 |
| C22 | C24 | 1.449212 |
| C23 | C26 | 1.448969 |
| C24 | C31 | 1.466269 |
| C25 | H39 | 1.091211 |
| C25 | H40 | 1.089800 |
| C25 | H38 | 1.089442 |
| C26 | C30 | 1.411264 |
| C27 | C32 | 1.393085 |
| C27 | H44 | 1.079613 |
| C28 | H47 | 1.094856 |
| C28 | H45 | 1.092071 |
| C28 | H46 | 1.091316 |
| C29 | H50 | 1.096239 |
| C29 | H49 | 1.091390 |
| C29 | H48 | 1.090405 |
| C30 | C33 | 1.395054 |
| C32 | C33 | 1.376779 |
| C32 | H53 | 1.082382 |
| C33 | H54 | 1.081674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.53230490 | Eh |
| Nuclear Repulsion | 3851.33406733 | Eh |
| Electronic Energy | -5490.86637224 | Eh |
| One Electron Energy | -9904.00394253 | Eh |
| Two Electron Energy | 4413.13757030 | Eh |
| Potential Energy | -3272.44294451 | Eh |
| Kinetic Energy | 1632.91063960 | Eh |
| Virial Ratio | 2.00405513 | |
| Dispersion correction | -0.038502295 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.76957 | 8.33530 | 0.56572 |
| y | -2.41933 | 2.35594 | -0.06339 |
| z | 16.23059 | -15.91039 | 0.32020 |
| μ [Debye] | 1.66014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.5323049 | Eh |
| Nuclear Repulsion | 3851.33406733 | Eh |
| Dispersion correction | -0.038502295 | Eh |
Report data
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