GENERAL INFO
| Title: | streptomycin_CONF263_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396020 |
| 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 | C23 | 1.383322 |
| O1 | C21 | 1.417776 |
| O2 | C23 | 1.408465 |
| O2 | C27 | 1.418370 |
| O3 | C30 | 1.391199 |
| O3 | C20 | 1.392146 |
| O4 | C34 | 1.414158 |
| O4 | C30 | 1.391742 |
| O5 | H59 | 0.981169 |
| O5 | C22 | 1.388747 |
| O6 | H60 | 0.962958 |
| O6 | C25 | 1.405639 |
| O7 | H62 | 0.969428 |
| O7 | C26 | 1.404742 |
| O8 | C28 | 1.410363 |
| O8 | H63 | 0.962679 |
| O9 | C32 | 1.406342 |
| O9 | H66 | 0.961614 |
| O10 | H67 | 0.970125 |
| O10 | C33 | 1.411493 |
| O11 | C36 | 1.200663 |
| O12 | H71 | 0.978571 |
| O12 | C37 | 1.409411 |
| N13 | C38 | 1.267606 |
| N13 | C24 | 1.438369 |
| N14 | C40 | 1.279917 |
| N14 | C29 | 1.438592 |
| N15 | H61 | 1.012450 |
| N15 | C39 | 1.453587 |
| N15 | C31 | 1.457294 |
| N16 | C38 | 1.404545 |
| N16 | H72 | 1.011902 |
| N16 | H73 | 1.014024 |
| N17 | C38 | 1.378867 |
| N17 | H74 | 1.007589 |
| N17 | H75 | 1.012078 |
| N18 | C40 | 1.364437 |
| N18 | H76 | 1.008073 |
| N18 | H77 | 1.003616 |
| N19 | H79 | 1.006613 |
| N19 | H78 | 1.006833 |
| N19 | C40 | 1.380021 |
| C20 | C23 | 1.526756 |
| C20 | C22 | 1.538128 |
| C20 | H41 | 1.098317 |
| C21 | H42 | 1.098511 |
| C21 | C25 | 1.522545 |
| C21 | C24 | 1.532262 |
| C22 | C36 | 1.519101 |
| C22 | C27 | 1.544341 |
| C23 | H43 | 1.095679 |
| C24 | C26 | 1.527099 |
| C24 | H44 | 1.103471 |
| C25 | H45 | 1.103574 |
| C25 | C28 | 1.523174 |
| C26 | H46 | 1.101876 |
| C26 | C29 | 1.536044 |
| C27 | H47 | 1.099318 |
| C27 | C35 | 1.510908 |
| C28 | H48 | 1.101112 |
| C28 | C29 | 1.522697 |
| C29 | H49 | 1.104669 |
| C30 | C31 | 1.534410 |
| C30 | H50 | 1.096081 |
| C31 | C32 | 1.523630 |
| C31 | H51 | 1.101073 |
| C32 | H52 | 1.101611 |
| C32 | C33 | 1.523655 |
| C33 | H53 | 1.102694 |
| C33 | C34 | 1.532374 |
| C34 | H54 | 1.097644 |
| C34 | C37 | 1.524737 |
| C35 | H55 | 1.089732 |
| C35 | H56 | 1.087581 |
| C35 | H57 | 1.091076 |
| C36 | H58 | 1.109306 |
| C37 | H64 | 1.096939 |
| C37 | H65 | 1.093077 |
| C39 | H69 | 1.096182 |
| C39 | H68 | 1.090434 |
| C39 | H70 | 1.089498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94615317 | Eh |
| Nuclear Repulsion | 5547.42774562 | Eh |
| Electronic Energy | -7657.37389879 | Eh |
| One Electron Energy | -13936.53984039 | Eh |
| Two Electron Energy | 6279.16594160 | Eh |
| Potential Energy | -4211.21127667 | Eh |
| Kinetic Energy | 2101.26512349 | Eh |
| Virial Ratio | 2.00413133 | |
| Dispersion correction | -0.056214200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.89594 | 5.85912 | 0.96318 |
| y | 2.60673 | -2.46597 | 0.14076 |
| z | 0.44322 | -0.38427 | 0.05895 |
| μ [Debye] | 2.47874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94615317 | Eh |
| Final Single Point Energy | -2110.00236737 | |
| Nuclear Repulsion | 5547.42774562 | Eh |
| Dispersion correction | -0.056214200 | Eh |
Report data
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