GENERAL INFO
| Title: | streptomycin_CONF350_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396017 |
| 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 | 1.417726 |
| O1 | C23 | 1.390232 |
| O2 | C23 | 1.403971 |
| O2 | C27 | 1.418508 |
| O3 | C30 | 1.390992 |
| O3 | C20 | 1.398471 |
| O4 | C30 | 1.394488 |
| O4 | C34 | 1.429198 |
| O5 | H59 | 0.968092 |
| O5 | C22 | 1.383460 |
| O6 | C25 | 1.405892 |
| O6 | H60 | 0.962909 |
| O7 | H62 | 0.968772 |
| O7 | C26 | 1.404205 |
| O8 | C28 | 1.409243 |
| O8 | H63 | 0.962345 |
| O9 | C32 | 1.402091 |
| O9 | H66 | 0.965898 |
| O10 | H67 | 0.961448 |
| O10 | C33 | 1.401045 |
| O11 | C36 | 1.203576 |
| O12 | H71 | 0.979637 |
| O12 | C37 | 1.395549 |
| N13 | C24 | 1.439156 |
| N13 | C38 | 1.282460 |
| N14 | C29 | 1.438667 |
| N14 | C40 | 1.277255 |
| N15 | C31 | 1.446295 |
| N15 | H61 | 1.013348 |
| N15 | C39 | 1.447945 |
| N16 | H73 | 1.010252 |
| N16 | H72 | 1.006385 |
| N16 | C38 | 1.374800 |
| N17 | H74 | 1.009526 |
| N17 | H75 | 1.004249 |
| N17 | C38 | 1.369009 |
| N18 | H76 | 1.008350 |
| N18 | H77 | 1.006874 |
| N18 | C40 | 1.374448 |
| N19 | H79 | 1.005830 |
| N19 | H78 | 1.006452 |
| N19 | C40 | 1.378452 |
| C20 | H41 | 1.096771 |
| C20 | C22 | 1.548570 |
| C20 | C23 | 1.527865 |
| C21 | C24 | 1.529268 |
| C21 | H42 | 1.098587 |
| C21 | C25 | 1.521465 |
| C22 | C27 | 1.557151 |
| C22 | C36 | 1.518285 |
| C23 | H43 | 1.093085 |
| C24 | C26 | 1.525945 |
| C24 | H44 | 1.103250 |
| C25 | C28 | 1.524313 |
| C25 | H45 | 1.103995 |
| C26 | H46 | 1.101696 |
| C26 | C29 | 1.537086 |
| C27 | H47 | 1.098790 |
| C27 | C35 | 1.515768 |
| C28 | C29 | 1.523672 |
| C28 | H48 | 1.100749 |
| C29 | H49 | 1.105309 |
| C30 | H50 | 1.099001 |
| C30 | C31 | 1.531565 |
| C31 | H51 | 1.097307 |
| C31 | C32 | 1.527312 |
| C32 | H52 | 1.103808 |
| C32 | C33 | 1.523239 |
| C33 | H53 | 1.103515 |
| C33 | C34 | 1.525518 |
| C34 | H54 | 1.098194 |
| C34 | C37 | 1.520745 |
| C35 | H57 | 1.090095 |
| C35 | H56 | 1.088605 |
| C35 | H55 | 1.088434 |
| C36 | H58 | 1.099554 |
| C37 | H64 | 1.101233 |
| C37 | H65 | 1.090904 |
| C39 | H69 | 1.089500 |
| C39 | H70 | 1.096875 |
| C39 | H68 | 1.090990 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94505151 | Eh |
| Nuclear Repulsion | 5551.42409742 | Eh |
| Electronic Energy | -7661.36914894 | Eh |
| One Electron Energy | -13944.68274184 | Eh |
| Two Electron Energy | 6283.31359290 | Eh |
| Potential Energy | -4211.21675637 | Eh |
| Kinetic Energy | 2101.27170486 | Eh |
| Virial Ratio | 2.00412767 | |
| Dispersion correction | -0.055957558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.17007 | 6.82759 | 0.65752 |
| y | 2.80199 | -4.37393 | -1.57194 |
| z | -4.87243 | 3.61836 | -1.25407 |
| μ [Debye] | 5.37758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94505151 | Eh |
| Final Single Point Energy | -2110.00100907 | |
| Nuclear Repulsion | 5551.42409742 | Eh |
| Dispersion correction | -0.055957558 | Eh |
Report data
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