GENERAL INFO
| Title: | streptomycin_CONF320_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452228 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H40N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.395873 |
| O1 | C21 | 1.417121 |
| O2 | C23 | 1.405213 |
| O2 | C27 | 1.425369 |
| O3 | C20 | 1.398450 |
| O3 | C30 | 1.401355 |
| O4 | C30 | 1.401602 |
| O4 | C34 | 1.419484 |
| O5 | C22 | 1.399052 |
| O5 | H59 | 0.965126 |
| O6 | C25 | 1.412060 |
| O6 | H60 | 0.965763 |
| O7 | C26 | 1.408085 |
| O7 | H62 | 0.968948 |
| O8 | H63 | 0.964057 |
| O8 | C28 | 1.410002 |
| O9 | H66 | 0.966551 |
| O9 | C32 | 1.410693 |
| O10 | H67 | 0.963012 |
| O10 | C33 | 1.416474 |
| O11 | C36 | 1.205644 |
| O12 | H71 | 0.967539 |
| O12 | C37 | 1.413949 |
| N13 | H80 | 1.011655 |
| N13 | C24 | 1.451081 |
| N13 | C38 | 1.329871 |
| N14 | C29 | 1.437449 |
| N14 | C40 | 1.288837 |
| N15 | H61 | 1.013491 |
| N15 | C31 | 1.448807 |
| N15 | C39 | 1.453406 |
| N16 | H73 | 1.007060 |
| N16 | H72 | 1.008437 |
| N16 | C38 | 1.332831 |
| N17 | H75 | 1.007740 |
| N17 | C38 | 1.323576 |
| N17 | H74 | 1.018661 |
| N18 | H77 | 1.007715 |
| N18 | H76 | 1.005839 |
| N18 | C40 | 1.366077 |
| N19 | H78 | 1.008482 |
| N19 | H79 | 1.006878 |
| N19 | C40 | 1.369113 |
| C20 | H41 | 1.095158 |
| C20 | C22 | 1.555087 |
| C20 | C23 | 1.542578 |
| C21 | H42 | 1.100181 |
| C21 | C24 | 1.531498 |
| C21 | C25 | 1.536148 |
| C22 | C27 | 1.542033 |
| C22 | C36 | 1.509573 |
| C23 | H43 | 1.094393 |
| C24 | H44 | 1.094887 |
| C24 | C26 | 1.524233 |
| C25 | H45 | 1.099325 |
| C25 | C28 | 1.527955 |
| C26 | C29 | 1.527565 |
| C26 | H46 | 1.101005 |
| C27 | C35 | 1.505923 |
| C27 | H47 | 1.097121 |
| C28 | C29 | 1.521424 |
| C28 | H48 | 1.101254 |
| C29 | H49 | 1.102582 |
| C30 | H50 | 1.096272 |
| C30 | C31 | 1.529555 |
| C31 | C32 | 1.528965 |
| C31 | H51 | 1.095866 |
| C32 | H52 | 1.100423 |
| C32 | C33 | 1.519192 |
| C33 | H53 | 1.099678 |
| C33 | C34 | 1.528962 |
| C34 | H54 | 1.099776 |
| C34 | C37 | 1.525685 |
| C35 | H57 | 1.090366 |
| C35 | H56 | 1.089217 |
| C35 | H55 | 1.089748 |
| C36 | H58 | 1.102851 |
| C37 | H65 | 1.097167 |
| C37 | H64 | 1.092040 |
| C39 | H70 | 1.090292 |
| C39 | H69 | 1.094890 |
| C39 | H68 | 1.089284 |
Solvation input
| CPCM Dielectric | -0.16431524Eh |
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 | -2110.49757829 | Eh |
| Nuclear Repulsion | 5473.48405479 | Eh |
| Electronic Energy | -7583.98163308 | Eh |
| One Electron Energy | -13755.96916166 | Eh |
| Two Electron Energy | 6171.98752858 | Eh |
| Potential Energy | -4211.88613389 | Eh |
| Kinetic Energy | 2101.38855560 | Eh |
| Virial Ratio | 2.00433476 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.54212 | 7.39509 | 2.85297 |
| y | 1.06934 | -0.44398 | 0.62536 |
| z | -2.49729 | 3.33032 | 0.83303 |
| μ [Debye] | 7.71990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.49757829 | Eh |
| Dispersion correction | -0.05287708 | Eh |
| Final Single Point Energy | -2110.55045537 | Eh |
| CPCM Dielectric | -0.16431524 | Eh |
| Nuclear Repulsion | 5473.48405479 | Eh |
Report data
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