GENERAL INFO
| Title: | streptomycin_CONF315_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446495 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H40N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.395147 |
| O1 | C21 | 1.418182 |
| O2 | C23 | 1.405414 |
| O2 | C27 | 1.425215 |
| O3 | C20 | 1.398111 |
| O3 | C30 | 1.401225 |
| O4 | C30 | 1.401689 |
| O4 | C34 | 1.419754 |
| O5 | C22 | 1.398647 |
| O5 | H59 | 0.965086 |
| O6 | C25 | 1.411736 |
| O6 | H60 | 0.967074 |
| O7 | C26 | 1.407924 |
| O7 | H62 | 0.969232 |
| O8 | H63 | 0.964074 |
| O8 | C28 | 1.410183 |
| O9 | H66 | 0.966814 |
| O9 | C32 | 1.410705 |
| O10 | C33 | 1.416224 |
| O10 | H67 | 0.962829 |
| O11 | C36 | 1.205574 |
| O12 | H71 | 0.967157 |
| O12 | C37 | 1.413887 |
| N13 | H80 | 1.011641 |
| N13 | C24 | 1.451360 |
| N13 | C38 | 1.329787 |
| N14 | C29 | 1.437053 |
| N14 | C40 | 1.289324 |
| N15 | H61 | 1.013458 |
| N15 | C31 | 1.448806 |
| N15 | C39 | 1.453316 |
| N16 | H73 | 1.007296 |
| N16 | H72 | 1.008472 |
| N16 | C38 | 1.332716 |
| N17 | H74 | 1.018257 |
| N17 | H75 | 1.007839 |
| N17 | C38 | 1.323933 |
| N18 | H77 | 1.007680 |
| N18 | H76 | 1.005830 |
| N18 | C40 | 1.365761 |
| N19 | H78 | 1.008324 |
| N19 | H79 | 1.006766 |
| N19 | C40 | 1.368651 |
| C20 | H41 | 1.094997 |
| C20 | C22 | 1.558214 |
| C20 | C23 | 1.542848 |
| C21 | C24 | 1.531419 |
| C21 | C25 | 1.537078 |
| C21 | H42 | 1.100244 |
| C22 | C27 | 1.541788 |
| C22 | C36 | 1.509723 |
| C23 | H43 | 1.094587 |
| C24 | H44 | 1.094867 |
| C24 | C26 | 1.524281 |
| C25 | H45 | 1.099616 |
| C25 | C28 | 1.527132 |
| C26 | C29 | 1.528099 |
| C26 | H46 | 1.101111 |
| C27 | C35 | 1.505894 |
| C27 | H47 | 1.096942 |
| C28 | C29 | 1.520986 |
| C28 | H48 | 1.101225 |
| C29 | H49 | 1.102588 |
| C30 | H50 | 1.096170 |
| C30 | C31 | 1.529655 |
| C31 | C32 | 1.529132 |
| C31 | H51 | 1.095866 |
| C32 | H52 | 1.100540 |
| C32 | C33 | 1.519204 |
| C33 | H53 | 1.099604 |
| C33 | C34 | 1.528613 |
| C34 | H54 | 1.099783 |
| C34 | C37 | 1.525626 |
| C35 | H57 | 1.090252 |
| C35 | H56 | 1.089217 |
| C35 | H55 | 1.089761 |
| C36 | H58 | 1.102798 |
| C37 | H65 | 1.097176 |
| C37 | H64 | 1.091943 |
| C39 | H69 | 1.094901 |
| C39 | H70 | 1.090297 |
| C39 | H68 | 1.089291 |
Solvation input
| CPCM Dielectric | -0.16469162Eh |
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 | -2110.49761740 | Eh |
| Nuclear Repulsion | 5469.59160612 | Eh |
| Electronic Energy | -7580.08922352 | Eh |
| One Electron Energy | -13748.14332547 | Eh |
| Two Electron Energy | 6168.05410195 | Eh |
| Potential Energy | -4211.89068197 | Eh |
| Kinetic Energy | 2101.39306457 | Eh |
| Virial Ratio | 2.00433263 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.69258 | 7.46768 | 2.77510 |
| y | 1.33969 | -0.67881 | 0.66088 |
| z | -2.27715 | 3.31300 | 1.03585 |
| μ [Debye] | 7.71423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.4976174 | Eh |
| Dispersion correction | -0.05290615 | Eh |
| Final Single Point Energy | -2110.55052354 | Eh |
| CPCM Dielectric | -0.16469162 | Eh |
| Nuclear Repulsion | 5469.59160612 | Eh |
Report data
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