GENERAL INFO
| Title: | streptomycin_CONF263_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396009 |
| 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 | 1.421622 |
| O1 | C23 | 1.393207 |
| O2 | C23 | 1.405994 |
| O2 | C27 | 1.422091 |
| O3 | C30 | 1.397410 |
| O3 | C20 | 1.395714 |
| O4 | C30 | 1.398891 |
| O4 | C34 | 1.418376 |
| O5 | H59 | 0.989360 |
| O5 | C22 | 1.397404 |
| O6 | C25 | 1.413207 |
| O6 | H60 | 0.963000 |
| O7 | H62 | 0.968664 |
| O7 | C26 | 1.409682 |
| O8 | C28 | 1.411889 |
| O8 | H63 | 0.963450 |
| O9 | C32 | 1.412964 |
| O9 | H66 | 0.962539 |
| O10 | H67 | 0.969560 |
| O10 | C33 | 1.412432 |
| O11 | C36 | 1.206752 |
| O12 | H71 | 0.978593 |
| O12 | C37 | 1.414092 |
| N13 | C38 | 1.277725 |
| N13 | C24 | 1.439738 |
| N14 | C29 | 1.438749 |
| N14 | C40 | 1.287887 |
| N15 | H61 | 1.012885 |
| N15 | C39 | 1.457323 |
| N15 | C31 | 1.459780 |
| N16 | C38 | 1.391762 |
| N16 | H72 | 1.012439 |
| N16 | H73 | 1.009013 |
| N17 | C38 | 1.374678 |
| N17 | H74 | 1.008468 |
| N17 | H75 | 1.010659 |
| N18 | C40 | 1.366618 |
| N18 | H76 | 1.005602 |
| N18 | H77 | 1.007752 |
| N19 | H79 | 1.006770 |
| N19 | H78 | 1.008412 |
| N19 | C40 | 1.370186 |
| C20 | H41 | 1.097000 |
| C20 | C22 | 1.540676 |
| C20 | C23 | 1.532727 |
| C21 | H42 | 1.097604 |
| C21 | C25 | 1.526739 |
| C21 | C24 | 1.531842 |
| C22 | C36 | 1.515251 |
| C22 | C27 | 1.542127 |
| C23 | H43 | 1.093489 |
| C24 | C26 | 1.527912 |
| C24 | H44 | 1.102013 |
| C25 | H45 | 1.100514 |
| C25 | C28 | 1.523385 |
| C26 | H46 | 1.101920 |
| C26 | C29 | 1.531631 |
| C27 | H47 | 1.097604 |
| C27 | C35 | 1.507915 |
| C28 | C29 | 1.524074 |
| C28 | H48 | 1.101086 |
| C29 | H49 | 1.102134 |
| C30 | C31 | 1.529451 |
| C30 | H50 | 1.095098 |
| C31 | C32 | 1.525933 |
| C31 | H51 | 1.100192 |
| C32 | H52 | 1.099177 |
| C32 | C33 | 1.527316 |
| C33 | H53 | 1.101889 |
| C33 | C34 | 1.530756 |
| C34 | H54 | 1.097439 |
| C34 | C37 | 1.523620 |
| C35 | H55 | 1.090066 |
| C35 | H56 | 1.089053 |
| C35 | H57 | 1.090835 |
| C36 | H58 | 1.103902 |
| C37 | H64 | 1.096440 |
| C37 | H65 | 1.092653 |
| C39 | H69 | 1.095363 |
| C39 | H68 | 1.089901 |
| C39 | H70 | 1.088959 |
Solvation input
| CPCM Dielectric | -0.11371245Eh |
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 | -2110.01908665 | Eh |
| Nuclear Repulsion | 5517.61981187 | Eh |
| Electronic Energy | -7627.63889852 | Eh |
| One Electron Energy | -13878.47885715 | Eh |
| Two Electron Energy | 6250.83995863 | Eh |
| Potential Energy | -4211.03523882 | Eh |
| Kinetic Energy | 2101.01615217 | Eh |
| Virial Ratio | 2.00428504 | |
| Dispersion correction | -0.055475032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.76625 | 5.92395 | 1.15769 |
| y | 1.97188 | -2.05577 | -0.08389 |
| z | -1.12178 | -0.25412 | -1.37590 |
| μ [Debye] | 4.57551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.01908665 | Eh |
| Final Single Point Energy | -2110.07456168 | |
| CPCM Dielectric | -0.11371245 | Eh |
| Nuclear Repulsion | 5517.61981187 | Eh |
| Dispersion correction | -0.055475032 | Eh |
Report data
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