GENERAL INFO
| Title: | streptomycin_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446491 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H40N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.393069 |
| O1 | C21 | 1.417425 |
| O2 | C23 | 1.403729 |
| O2 | C27 | 1.424789 |
| O3 | C30 | 1.400343 |
| O3 | C20 | 1.397425 |
| O4 | C30 | 1.399047 |
| O4 | C34 | 1.418242 |
| O5 | C22 | 1.394754 |
| O5 | H59 | 0.964458 |
| O6 | C25 | 1.408970 |
| O6 | H60 | 0.966653 |
| O7 | H62 | 0.969953 |
| O7 | C26 | 1.404192 |
| O8 | H63 | 0.964322 |
| O8 | C28 | 1.407040 |
| O9 | H66 | 0.967957 |
| O9 | C32 | 1.406186 |
| O10 | C33 | 1.413668 |
| O10 | H67 | 0.963628 |
| O11 | C36 | 1.203611 |
| O12 | H71 | 0.966824 |
| O12 | C37 | 1.412710 |
| N13 | H80 | 1.011236 |
| N13 | C24 | 1.452757 |
| N13 | C38 | 1.330036 |
| N14 | C29 | 1.436221 |
| N14 | C40 | 1.289020 |
| N15 | H61 | 1.012988 |
| N15 | C31 | 1.445360 |
| N15 | C39 | 1.450489 |
| N16 | H72 | 1.008410 |
| N16 | H73 | 1.009141 |
| N16 | C38 | 1.333630 |
| N17 | H75 | 1.007785 |
| N17 | C38 | 1.322762 |
| N17 | H74 | 1.020593 |
| N18 | H77 | 1.007799 |
| N18 | H76 | 1.007156 |
| N18 | C40 | 1.365590 |
| N19 | H78 | 1.008032 |
| N19 | H79 | 1.007119 |
| N19 | C40 | 1.367067 |
| C20 | C23 | 1.543048 |
| C20 | H41 | 1.095264 |
| C20 | C22 | 1.558966 |
| C21 | C24 | 1.531727 |
| C21 | C25 | 1.537481 |
| C21 | H42 | 1.101021 |
| C22 | C27 | 1.542363 |
| C22 | C36 | 1.510618 |
| C23 | H43 | 1.095333 |
| C24 | H44 | 1.095489 |
| C24 | C26 | 1.523283 |
| C25 | H45 | 1.100082 |
| C25 | C28 | 1.528820 |
| C26 | H46 | 1.101632 |
| C26 | C29 | 1.530107 |
| C27 | C35 | 1.506256 |
| C27 | H47 | 1.097414 |
| C28 | H48 | 1.101717 |
| C28 | C29 | 1.522175 |
| C29 | H49 | 1.104240 |
| C30 | H50 | 1.096824 |
| C30 | C31 | 1.530324 |
| C31 | C32 | 1.530690 |
| C31 | H51 | 1.096562 |
| C32 | H52 | 1.101605 |
| C32 | C33 | 1.519310 |
| C33 | H53 | 1.100518 |
| C33 | C34 | 1.528053 |
| C34 | H54 | 1.100022 |
| C34 | C37 | 1.525444 |
| C35 | H57 | 1.090536 |
| C35 | H56 | 1.089486 |
| C35 | H55 | 1.090300 |
| C36 | H58 | 1.104008 |
| C37 | H65 | 1.097342 |
| C37 | H64 | 1.092577 |
| C39 | H70 | 1.091067 |
| C39 | H69 | 1.096054 |
| C39 | H68 | 1.090147 |
Solvation input
| CPCM Dielectric | -0.13614587Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2110.49141954 | Eh |
| Nuclear Repulsion | 5471.76918210 | Eh |
| Electronic Energy | -7582.26060164 | Eh |
| One Electron Energy | -13752.94128678 | Eh |
| Two Electron Energy | 6170.68068513 | Eh |
| Potential Energy | -4211.91693522 | Eh |
| Kinetic Energy | 2101.42551568 | Eh |
| Virial Ratio | 2.00431417 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.70628 | 7.45704 | 2.75076 |
| y | 0.92121 | -0.63701 | 0.28420 |
| z | -2.66921 | 3.60683 | 0.93762 |
| μ [Debye] | 7.42214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.49141954 | Eh |
| Dispersion correction | -0.05280146 | Eh |
| Final Single Point Energy | -2110.54422101 | Eh |
| CPCM Dielectric | -0.13614587 | Eh |
| Nuclear Repulsion | 5471.7691821 | Eh |
Report data
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