GENERAL INFO
| Title: | blasticidin-S_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396259 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H26N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.414583 |
| O1 | C17 | 1.401717 |
| O2 | C22 | 1.228750 |
| O3 | C24 | 1.255931 |
| O4 | C24 | 1.240293 |
| O5 | C26 | 1.230728 |
| N6 | C14 | 1.442576 |
| N6 | C22 | 1.345599 |
| N6 | H40 | 1.010351 |
| N7 | C17 | 1.460854 |
| N7 | C26 | 1.399248 |
| N7 | C25 | 1.357368 |
| N8 | C16 | 1.453499 |
| N8 | H45 | 1.014620 |
| N8 | H44 | 1.013195 |
| N9 | C28 | 1.334308 |
| N9 | C23 | 1.459032 |
| N9 | C27 | 1.455976 |
| N10 | C30 | 1.321207 |
| N10 | C26 | 1.344821 |
| N11 | H52 | 1.006998 |
| N11 | H53 | 1.007275 |
| N11 | C28 | 1.333909 |
| N12 | C28 | 1.327501 |
| N12 | H51 | 1.028888 |
| N12 | H54 | 1.008540 |
| N13 | C30 | 1.330106 |
| N13 | H56 | 1.005891 |
| N13 | H55 | 1.006462 |
| C14 | C19 | 1.499671 |
| C14 | C15 | 1.538619 |
| C14 | H31 | 1.092904 |
| C15 | C24 | 1.534454 |
| C15 | H32 | 1.098268 |
| C16 | H33 | 1.093622 |
| C16 | C20 | 1.523873 |
| C16 | C18 | 1.544348 |
| C17 | H34 | 1.093683 |
| C17 | C21 | 1.496443 |
| C18 | C22 | 1.507930 |
| C18 | H36 | 1.092033 |
| C18 | H35 | 1.093165 |
| C19 | C21 | 1.324991 |
| C19 | H37 | 1.083750 |
| C20 | H38 | 1.090488 |
| C20 | H39 | 1.095405 |
| C20 | C23 | 1.522314 |
| C21 | H41 | 1.083425 |
| C23 | H43 | 1.090164 |
| C23 | H42 | 1.087707 |
| C25 | C29 | 1.345425 |
| C25 | H46 | 1.080634 |
| C27 | H47 | 1.090614 |
| C27 | H49 | 1.090521 |
| C27 | H48 | 1.085342 |
| C29 | C30 | 1.427157 |
| C29 | H50 | 1.079625 |
Solvation input
| CPCM Dielectric | -0.15224551Eh |
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 | -1477.91007291 | Eh |
| Nuclear Repulsion | 3047.09286201 | Eh |
| Electronic Energy | -4525.00293492 | Eh |
| One Electron Energy | -8079.81078685 | Eh |
| Two Electron Energy | 3554.80785193 | Eh |
| Potential Energy | -2949.49867199 | Eh |
| Kinetic Energy | 1471.58859908 | Eh |
| Virial Ratio | 2.00429568 | |
| Dispersion correction | -0.031462802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.02339 | 32.38217 | -5.64123 |
| y | 13.75138 | -9.45564 | 4.29574 |
| z | 3.37613 | -1.14076 | 2.23537 |
| μ [Debye] | 18.89732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.91007291 | Eh |
| Final Single Point Energy | -1477.94153571 | |
| CPCM Dielectric | -0.15224551 | Eh |
| Nuclear Repulsion | 3047.09286201 | Eh |
| Dispersion correction | -0.031462802 | Eh |
Report data
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