GENERAL INFO
| Title: | streptomycin_CONF469_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396014 |
| 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 | 1.417009 |
| O1 | C23 | 1.393710 |
| O2 | C23 | 1.397836 |
| O2 | C27 | 1.419399 |
| O3 | C30 | 1.390842 |
| O3 | C20 | 1.400553 |
| O4 | C34 | 1.427121 |
| O4 | C30 | 1.395517 |
| O5 | H59 | 0.968101 |
| O5 | C22 | 1.383955 |
| O6 | C25 | 1.406432 |
| O6 | H60 | 0.962778 |
| O7 | C26 | 1.405520 |
| O7 | H62 | 0.968459 |
| O8 | C28 | 1.410705 |
| O8 | H63 | 0.962525 |
| O9 | H66 | 0.966133 |
| O9 | C32 | 1.402053 |
| O10 | H67 | 0.961461 |
| O10 | C33 | 1.401302 |
| O11 | C36 | 1.203625 |
| O12 | C37 | 1.394940 |
| O12 | H71 | 0.980239 |
| N13 | C38 | 1.283156 |
| N13 | C24 | 1.439914 |
| N14 | C40 | 1.279336 |
| N14 | C29 | 1.438307 |
| N15 | C31 | 1.446275 |
| N15 | H61 | 1.013298 |
| N15 | C39 | 1.448688 |
| N16 | H73 | 1.009007 |
| N16 | H72 | 1.003720 |
| N16 | C38 | 1.365072 |
| N17 | C38 | 1.373990 |
| N17 | H75 | 1.006126 |
| N17 | H74 | 1.009881 |
| N18 | H77 | 1.003541 |
| N18 | C40 | 1.364942 |
| N18 | H76 | 1.007782 |
| N19 | H78 | 1.006971 |
| N19 | H79 | 1.006731 |
| N19 | C40 | 1.380613 |
| C20 | H41 | 1.095984 |
| C20 | C22 | 1.549014 |
| C20 | C23 | 1.526882 |
| C21 | H42 | 1.098493 |
| C21 | C25 | 1.521083 |
| C21 | C24 | 1.528613 |
| C22 | C27 | 1.560419 |
| C22 | C36 | 1.518174 |
| C23 | H43 | 1.093162 |
| C24 | H44 | 1.102768 |
| C24 | C26 | 1.526207 |
| C25 | H45 | 1.103693 |
| C25 | C28 | 1.523617 |
| C26 | H46 | 1.101552 |
| C26 | C29 | 1.536400 |
| C27 | H47 | 1.099324 |
| C27 | C35 | 1.514311 |
| C28 | C29 | 1.524895 |
| C28 | H48 | 1.100786 |
| C29 | H49 | 1.104815 |
| C30 | H50 | 1.098270 |
| C30 | C31 | 1.531513 |
| C31 | H51 | 1.097339 |
| C31 | C32 | 1.528038 |
| C32 | H52 | 1.103666 |
| C32 | C33 | 1.522912 |
| C33 | C34 | 1.525181 |
| C33 | H53 | 1.103589 |
| C34 | H54 | 1.098297 |
| C34 | C37 | 1.519714 |
| C35 | H56 | 1.090026 |
| C35 | H55 | 1.088401 |
| C35 | H57 | 1.088778 |
| C36 | H58 | 1.099221 |
| C37 | H65 | 1.090800 |
| C37 | H64 | 1.101948 |
| C39 | H70 | 1.089527 |
| C39 | H68 | 1.096279 |
| C39 | H69 | 1.090920 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94760485 | Eh |
| Nuclear Repulsion | 5563.76569334 | Eh |
| Electronic Energy | -7673.71329819 | Eh |
| One Electron Energy | -13969.80630466 | Eh |
| Two Electron Energy | 6296.09300647 | Eh |
| Potential Energy | -4211.23248550 | Eh |
| Kinetic Energy | 2101.28488065 | Eh |
| Virial Ratio | 2.00412258 | |
| Dispersion correction | -0.056174827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.26701 | 7.33200 | 1.06499 |
| y | 2.97239 | -4.15270 | -1.18031 |
| z | -3.79749 | 2.91255 | -0.88494 |
| μ [Debye] | 4.62472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94760485 | Eh |
| Final Single Point Energy | -2110.00377968 | |
| Nuclear Repulsion | 5563.76569334 | Eh |
| Dispersion correction | -0.056174827 | Eh |
Report data
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