GENERAL INFO
| Title: | streptomycin_CONF272_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396008 |
| 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 | 1.392540 |
| O1 | C21 | 1.421037 |
| O2 | C23 | 1.405898 |
| O2 | C27 | 1.422166 |
| O3 | C20 | 1.395095 |
| O3 | C30 | 1.397051 |
| O4 | C34 | 1.418335 |
| O4 | C30 | 1.398644 |
| O5 | C22 | 1.397150 |
| O5 | H59 | 0.989147 |
| O6 | H60 | 0.962823 |
| O6 | C25 | 1.413591 |
| O7 | H62 | 0.968178 |
| O7 | C26 | 1.409634 |
| O8 | C28 | 1.411742 |
| O8 | H63 | 0.963520 |
| O9 | C32 | 1.413259 |
| O9 | H66 | 0.962315 |
| O10 | H67 | 0.969123 |
| O10 | C33 | 1.412338 |
| O11 | C36 | 1.206717 |
| O12 | H71 | 0.978195 |
| O12 | C37 | 1.413547 |
| N13 | C24 | 1.439825 |
| N13 | C38 | 1.277234 |
| N14 | C40 | 1.287682 |
| N14 | C29 | 1.439199 |
| N15 | C39 | 1.457151 |
| N15 | C31 | 1.459675 |
| N15 | H61 | 1.012733 |
| N16 | C38 | 1.391373 |
| N16 | H72 | 1.012389 |
| N16 | H73 | 1.009061 |
| N17 | H74 | 1.008538 |
| N17 | C38 | 1.375877 |
| N17 | H75 | 1.010851 |
| N18 | C40 | 1.366448 |
| N18 | H76 | 1.005668 |
| N18 | H77 | 1.007636 |
| N19 | H79 | 1.006895 |
| N19 | H78 | 1.008495 |
| N19 | C40 | 1.370481 |
| C20 | C23 | 1.532798 |
| C20 | C22 | 1.539486 |
| C20 | H41 | 1.096941 |
| C21 | H42 | 1.097618 |
| C21 | C25 | 1.525296 |
| C21 | C24 | 1.531847 |
| C22 | C27 | 1.541318 |
| C22 | C36 | 1.514401 |
| C23 | H43 | 1.093697 |
| C24 | C26 | 1.528040 |
| C24 | H44 | 1.101948 |
| C25 | H45 | 1.100601 |
| C25 | C28 | 1.522693 |
| C26 | H46 | 1.101844 |
| C26 | C29 | 1.531980 |
| C27 | C35 | 1.507058 |
| C27 | H47 | 1.097218 |
| C28 | H48 | 1.101139 |
| C28 | C29 | 1.523506 |
| C29 | H49 | 1.102255 |
| C30 | C31 | 1.529004 |
| C30 | H50 | 1.095014 |
| C31 | C32 | 1.525979 |
| C31 | H51 | 1.100278 |
| C32 | H52 | 1.099071 |
| C32 | C33 | 1.527648 |
| C33 | H53 | 1.101874 |
| C33 | C34 | 1.530440 |
| C34 | H54 | 1.097915 |
| C34 | C37 | 1.523229 |
| C35 | H56 | 1.089861 |
| C35 | H57 | 1.088736 |
| C35 | H55 | 1.090582 |
| C36 | H58 | 1.103821 |
| C37 | H65 | 1.092466 |
| C37 | H64 | 1.096085 |
| C39 | H70 | 1.094945 |
| C39 | H69 | 1.089506 |
| C39 | H68 | 1.088756 |
Solvation input
| CPCM Dielectric | -0.11416505Eh |
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 | -2110.01926077 | Eh |
| Nuclear Repulsion | 5510.24825121 | Eh |
| Electronic Energy | -7620.26751199 | Eh |
| One Electron Energy | -13863.81194952 | Eh |
| Two Electron Energy | 6243.54443753 | Eh |
| Potential Energy | -4211.04780280 | Eh |
| Kinetic Energy | 2101.02854203 | Eh |
| Virial Ratio | 2.00427920 | |
| Dispersion correction | -0.055285124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.71785 | 5.81863 | 1.10078 |
| y | 1.76122 | -2.04551 | -0.28430 |
| z | -1.03989 | -0.28338 | -1.32327 |
| μ [Debye] | 4.43438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.01926077 | Eh |
| Final Single Point Energy | -2110.0745459 | |
| CPCM Dielectric | -0.11416505 | Eh |
| Nuclear Repulsion | 5510.24825121 | Eh |
| Dispersion correction | -0.055285124 | Eh |
Report data
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