GENERAL INFO
| Title: | streptomycin_CONF174_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446502 |
| 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 | C21 | 1.418890 |
| O1 | C23 | 1.402070 |
| O2 | C27 | 1.424438 |
| O2 | C23 | 1.393889 |
| O3 | C30 | 1.406639 |
| O3 | C20 | 1.399986 |
| O4 | C30 | 1.400268 |
| O4 | C34 | 1.423772 |
| O5 | H59 | 0.965349 |
| O5 | C22 | 1.400715 |
| O6 | H60 | 0.974730 |
| O6 | C25 | 1.414811 |
| O7 | C26 | 1.414045 |
| O7 | H62 | 0.964476 |
| O8 | C28 | 1.412503 |
| O8 | H63 | 0.963605 |
| O9 | C32 | 1.412119 |
| O9 | H66 | 0.964646 |
| O10 | C33 | 1.406749 |
| O10 | H67 | 0.978915 |
| O11 | C36 | 1.206158 |
| O12 | H71 | 0.990270 |
| O12 | C37 | 1.406427 |
| N13 | C38 | 1.292552 |
| N13 | C24 | 1.441179 |
| N14 | C40 | 1.281799 |
| N14 | C29 | 1.449772 |
| N15 | C39 | 1.267467 |
| N15 | H80 | 1.016366 |
| N15 | H61 | 1.015630 |
| N16 | H73 | 1.005421 |
| N16 | H72 | 1.007619 |
| N16 | C38 | 1.361529 |
| N17 | H74 | 1.007798 |
| N17 | H75 | 1.008677 |
| N17 | C38 | 1.368992 |
| N18 | C40 | 1.357699 |
| N18 | H76 | 1.006350 |
| N18 | H77 | 1.007920 |
| N19 | C40 | 1.386345 |
| N19 | H78 | 1.012314 |
| N19 | H79 | 1.010336 |
| C20 | C22 | 1.556655 |
| C20 | H41 | 1.094330 |
| C20 | C23 | 1.549088 |
| C21 | H42 | 1.097127 |
| C21 | C25 | 1.541555 |
| C21 | C24 | 1.530336 |
| C22 | C36 | 1.508971 |
| C22 | C27 | 1.540648 |
| C23 | H43 | 1.094648 |
| C24 | C26 | 1.537976 |
| C24 | H44 | 1.096537 |
| C25 | H45 | 1.094888 |
| C25 | C28 | 1.539470 |
| C26 | H46 | 1.098304 |
| C26 | C29 | 1.546463 |
| C27 | C35 | 1.506551 |
| C27 | H47 | 1.097311 |
| C28 | H48 | 1.098029 |
| C28 | C29 | 1.526972 |
| C29 | H49 | 1.100817 |
| C30 | C31 | 1.515556 |
| C30 | H50 | 1.096546 |
| C31 | H70 | 1.091724 |
| C31 | H51 | 1.094589 |
| C31 | C32 | 1.523599 |
| C32 | H52 | 1.095617 |
| C32 | C33 | 1.527686 |
| C33 | H53 | 1.099023 |
| C33 | C34 | 1.534940 |
| C34 | H54 | 1.101066 |
| C34 | C37 | 1.524372 |
| C35 | H55 | 1.090254 |
| C35 | H56 | 1.089746 |
| C35 | H57 | 1.089486 |
| C36 | H58 | 1.103033 |
| C37 | H64 | 1.095294 |
| C37 | H65 | 1.096575 |
| C39 | H69 | 1.079865 |
| C39 | H68 | 1.080311 |
Solvation input
| CPCM Dielectric | -0.24067480Eh |
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 | -2110.44353139 | Eh |
| Nuclear Repulsion | 5862.29207902 | Eh |
| Electronic Energy | -7972.73561041 | Eh |
| One Electron Energy | -14534.93959576 | Eh |
| Two Electron Energy | 6562.20398535 | Eh |
| Potential Energy | -4211.78724186 | Eh |
| Kinetic Energy | 2101.34371047 | Eh |
| Virial Ratio | 2.00433048 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.25038 | -2.43067 | -0.18029 |
| y | 9.12664 | -2.48152 | 6.64512 |
| z | 4.64833 | 1.70599 | 6.35431 |
| μ [Debye] | 23.37451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.44353139 | Eh |
| Dispersion correction | -0.06480578 | Eh |
| Final Single Point Energy | -2110.50833717 | Eh |
| CPCM Dielectric | -0.2406748 | Eh |
| Nuclear Repulsion | 5862.29207902 | Eh |
Report data
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