GENERAL INFO
| Title: | streptomycin_CONF359_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396016 |
| 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 | 1.417721 |
| O1 | C23 | 1.391316 |
| O2 | C23 | 1.401811 |
| O2 | C27 | 1.419329 |
| O3 | C30 | 1.390691 |
| O3 | C20 | 1.398966 |
| O4 | C30 | 1.394759 |
| O4 | C34 | 1.428991 |
| O5 | H59 | 0.968217 |
| O5 | C22 | 1.383769 |
| O6 | C25 | 1.406554 |
| O6 | H60 | 0.962840 |
| O7 | H62 | 0.968632 |
| O7 | C26 | 1.404329 |
| O8 | C28 | 1.411002 |
| O8 | H63 | 0.962546 |
| O9 | C32 | 1.402122 |
| O9 | H66 | 0.965945 |
| O10 | H67 | 0.961460 |
| O10 | C33 | 1.401132 |
| O11 | C36 | 1.203718 |
| O12 | H71 | 0.979601 |
| O12 | C37 | 1.395654 |
| N13 | C24 | 1.439733 |
| N13 | C38 | 1.282715 |
| N14 | C29 | 1.437920 |
| N14 | C40 | 1.279396 |
| N15 | C31 | 1.446284 |
| N15 | H61 | 1.013345 |
| N15 | C39 | 1.447995 |
| N16 | H73 | 1.010505 |
| N16 | H72 | 1.006478 |
| N16 | C38 | 1.374582 |
| N17 | H74 | 1.009558 |
| N17 | H75 | 1.004270 |
| N17 | C38 | 1.369062 |
| N18 | H76 | 1.007780 |
| N18 | H77 | 1.003572 |
| N18 | C40 | 1.365210 |
| N19 | H79 | 1.006803 |
| N19 | H78 | 1.006962 |
| N19 | C40 | 1.380381 |
| C20 | H41 | 1.096554 |
| C20 | C22 | 1.548938 |
| C20 | C23 | 1.527277 |
| C21 | C24 | 1.529489 |
| C21 | H42 | 1.098512 |
| C21 | C25 | 1.521690 |
| C22 | C27 | 1.558539 |
| C22 | C36 | 1.518578 |
| C23 | H43 | 1.092907 |
| C24 | C26 | 1.526360 |
| C24 | H44 | 1.103213 |
| C25 | C28 | 1.523294 |
| C25 | H45 | 1.103778 |
| C26 | H46 | 1.101766 |
| C26 | C29 | 1.536563 |
| C27 | H47 | 1.099093 |
| C27 | C35 | 1.515434 |
| C28 | C29 | 1.524175 |
| C28 | H48 | 1.100694 |
| C29 | H49 | 1.104988 |
| C30 | H50 | 1.099036 |
| C30 | C31 | 1.531269 |
| C31 | H51 | 1.097282 |
| C31 | C32 | 1.527360 |
| C32 | H52 | 1.103715 |
| C32 | C33 | 1.523427 |
| C33 | H53 | 1.103506 |
| C33 | C34 | 1.525448 |
| C34 | H54 | 1.098133 |
| C34 | C37 | 1.520605 |
| C35 | H57 | 1.090128 |
| C35 | H56 | 1.088591 |
| C35 | H55 | 1.088511 |
| C36 | H58 | 1.099187 |
| C37 | H64 | 1.101205 |
| C37 | H65 | 1.090937 |
| C39 | H69 | 1.089488 |
| C39 | H70 | 1.096854 |
| C39 | H68 | 1.090987 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94615405 | Eh |
| Nuclear Repulsion | 5556.09607504 | Eh |
| Electronic Energy | -7666.04222909 | Eh |
| One Electron Energy | -13954.18084355 | Eh |
| Two Electron Energy | 6288.13861446 | Eh |
| Potential Energy | -4211.21658916 | Eh |
| Kinetic Energy | 2101.27043511 | Eh |
| Virial Ratio | 2.00412880 | |
| Dispersion correction | -0.056027269 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.22797 | 7.01167 | 0.78369 |
| y | 2.71019 | -4.21058 | -1.50038 |
| z | -4.32390 | 3.55276 | -0.77115 |
| μ [Debye] | 4.72801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94615405 | Eh |
| Final Single Point Energy | -2110.00218132 | |
| Nuclear Repulsion | 5556.09607504 | Eh |
| Dispersion correction | -0.056027269 | Eh |
Report data
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