GENERAL INFO
| Title: | streptomycin_CONF263_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396013 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H39N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C21 | 1.420311 |
| O1 | C23 | 1.391200 |
| O2 | C23 | 1.403672 |
| O2 | C27 | 1.420025 |
| O3 | C30 | 1.395858 |
| O3 | C20 | 1.394608 |
| O4 | C30 | 1.394581 |
| O4 | C34 | 1.417342 |
| O5 | H59 | 0.990719 |
| O5 | C22 | 1.391335 |
| O6 | C25 | 1.410644 |
| O6 | H60 | 0.962707 |
| O7 | H62 | 0.968745 |
| O7 | C26 | 1.405937 |
| O8 | C28 | 1.409871 |
| O8 | H63 | 0.963697 |
| O9 | C32 | 1.410029 |
| O9 | H66 | 0.962738 |
| O10 | H67 | 0.968618 |
| O10 | C33 | 1.411042 |
| O11 | C36 | 1.204965 |
| O12 | H71 | 0.977868 |
| O12 | C37 | 1.411698 |
| N13 | C38 | 1.274925 |
| N13 | C24 | 1.439070 |
| N14 | C29 | 1.438976 |
| N14 | C40 | 1.286376 |
| N15 | H61 | 1.013015 |
| N15 | C39 | 1.455352 |
| N15 | C31 | 1.458712 |
| N16 | C38 | 1.394060 |
| N16 | H72 | 1.012553 |
| N16 | H73 | 1.009789 |
| N17 | C38 | 1.374116 |
| N17 | H74 | 1.008444 |
| N17 | H75 | 1.010986 |
| N18 | C40 | 1.366414 |
| N18 | H76 | 1.006812 |
| N18 | H77 | 1.007657 |
| N19 | H79 | 1.007159 |
| N19 | H78 | 1.008075 |
| N19 | C40 | 1.370305 |
| C20 | H41 | 1.097575 |
| C20 | C22 | 1.541328 |
| C20 | C23 | 1.533734 |
| C21 | H42 | 1.098079 |
| C21 | C25 | 1.525650 |
| C21 | C24 | 1.532572 |
| C22 | C36 | 1.515814 |
| C22 | C27 | 1.542887 |
| C23 | H43 | 1.094348 |
| C24 | C26 | 1.527695 |
| C24 | H44 | 1.102941 |
| C25 | H45 | 1.101499 |
| C25 | C28 | 1.524065 |
| C26 | H46 | 1.102653 |
| C26 | C29 | 1.533985 |
| C27 | H47 | 1.098350 |
| C27 | C35 | 1.508240 |
| C28 | C29 | 1.525382 |
| C28 | H48 | 1.101593 |
| C29 | H49 | 1.103866 |
| C30 | C31 | 1.530955 |
| C30 | H50 | 1.095836 |
| C31 | C32 | 1.525815 |
| C31 | H51 | 1.100340 |
| C32 | H52 | 1.099954 |
| C32 | C33 | 1.527278 |
| C33 | H53 | 1.102293 |
| C33 | C34 | 1.531572 |
| C34 | H54 | 1.097113 |
| C34 | C37 | 1.523587 |
| C35 | H55 | 1.090579 |
| C35 | H56 | 1.089310 |
| C35 | H57 | 1.091309 |
| C36 | H58 | 1.105512 |
| C37 | H64 | 1.097310 |
| C37 | H65 | 1.093240 |
| C39 | H69 | 1.095853 |
| C39 | H68 | 1.090389 |
| C39 | H70 | 1.089594 |
Solvation input
| CPCM Dielectric | -0.08932049Eh |
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 | -2110.01262532 | Eh |
| Nuclear Repulsion | 5521.41009381 | Eh |
| Electronic Energy | -7631.42271912 | Eh |
| One Electron Energy | -13886.08302433 | Eh |
| Two Electron Energy | 6254.66030521 | Eh |
| Potential Energy | -4211.06600488 | Eh |
| Kinetic Energy | 2101.05337956 | Eh |
| Virial Ratio | 2.00426417 | |
| Dispersion correction | -0.055542104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.87107 | 5.97318 | 1.10210 |
| y | 2.16651 | -2.10718 | 0.05933 |
| z | -0.61850 | -0.35520 | -0.97370 |
| μ [Debye] | 3.74106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.01262532 | Eh |
| Final Single Point Energy | -2110.06816742 | |
| CPCM Dielectric | -0.08932049 | Eh |
| Nuclear Repulsion | 5521.41009381 | Eh |
| Dispersion correction | -0.055542104 | Eh |
Report data
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