GENERAL INFO
| Title: | oxytetracycline_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446449 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.964345 |
| O1 | C14 | 1.418537 |
| O2 | C15 | 1.404708 |
| O2 | H42 | 0.964166 |
| O3 | C17 | 1.421199 |
| O3 | H43 | 0.965254 |
| O4 | C19 | 1.232753 |
| O5 | H51 | 1.034893 |
| O5 | C20 | 1.291295 |
| O6 | C23 | 1.265129 |
| O7 | C22 | 1.225711 |
| O8 | C30 | 1.332228 |
| O8 | H56 | 1.011144 |
| O9 | C31 | 1.255035 |
| N10 | C28 | 1.442364 |
| N10 | C29 | 1.442268 |
| N10 | C16 | 1.439196 |
| N11 | H54 | 1.010151 |
| N11 | H55 | 1.007938 |
| N11 | C31 | 1.324888 |
| C12 | H34 | 1.096143 |
| C12 | C15 | 1.531026 |
| C12 | C16 | 1.542457 |
| C12 | C14 | 1.537646 |
| C13 | C14 | 1.541498 |
| C13 | C17 | 1.546665 |
| C13 | H35 | 1.094770 |
| C13 | C18 | 1.509614 |
| C14 | H36 | 1.097381 |
| C15 | C20 | 1.514118 |
| C15 | C19 | 1.556748 |
| C16 | H37 | 1.098394 |
| C16 | C22 | 1.529348 |
| C17 | C25 | 1.528513 |
| C17 | C21 | 1.512957 |
| C18 | C23 | 1.404619 |
| C18 | C19 | 1.420072 |
| C20 | C24 | 1.382465 |
| C21 | C27 | 1.388010 |
| C21 | C26 | 1.397820 |
| C22 | C24 | 1.449994 |
| C23 | C26 | 1.484558 |
| C24 | C31 | 1.472036 |
| C25 | H40 | 1.092308 |
| C25 | H38 | 1.091171 |
| C25 | H39 | 1.089639 |
| C26 | C30 | 1.410606 |
| C27 | H44 | 1.081816 |
| C27 | C32 | 1.390786 |
| C28 | H47 | 1.091486 |
| C28 | H45 | 1.097050 |
| C28 | H46 | 1.093496 |
| C29 | H49 | 1.090649 |
| C29 | H48 | 1.097684 |
| C29 | H50 | 1.092809 |
| C30 | C33 | 1.395928 |
| C32 | C33 | 1.380272 |
| C32 | H52 | 1.082999 |
| C33 | H53 | 1.083183 |
Solvation input
| CPCM Dielectric | -0.11772160Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.09150929 | Eh |
| Nuclear Repulsion | 3818.75317973 | Eh |
| Electronic Energy | -5457.84468902 | Eh |
| One Electron Energy | -9869.53956326 | Eh |
| Two Electron Energy | 4411.69487425 | Eh |
| Potential Energy | -3271.43891805 | Eh |
| Kinetic Energy | 1632.34740876 | Eh |
| Virial Ratio | 2.00413154 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.50808 | 10.95084 | -0.55724 |
| y | -5.63822 | 5.04296 | -0.59525 |
| z | 17.57010 | -13.65496 | 3.91514 |
| μ [Debye] | 10.16502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09150929 | Eh |
| Dispersion correction | -0.03807969 | Eh |
| Final Single Point Energy | -1639.12958898 | Eh |
| CPCM Dielectric | -0.1177216 | Eh |
| Nuclear Repulsion | 3818.75317973 | Eh |
Report data
This HTML file
