GENERAL INFO
| Title: | blasticidin-S_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396253 |
| 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 | 1.413950 |
| O1 | C17 | 1.400263 |
| O2 | C22 | 1.227889 |
| O3 | C24 | 1.255660 |
| O4 | C24 | 1.239774 |
| O5 | C26 | 1.230244 |
| N6 | C14 | 1.443468 |
| N6 | C22 | 1.345276 |
| N6 | H40 | 1.009674 |
| N7 | C17 | 1.461306 |
| N7 | C26 | 1.398703 |
| N7 | C25 | 1.356603 |
| N8 | H44 | 1.012717 |
| N8 | H45 | 1.013423 |
| N8 | C16 | 1.458058 |
| N9 | C28 | 1.334330 |
| N9 | C23 | 1.458510 |
| N9 | C27 | 1.456032 |
| N10 | C30 | 1.320708 |
| N10 | C26 | 1.344374 |
| N11 | C28 | 1.335250 |
| N11 | H52 | 1.006005 |
| N11 | H53 | 1.007731 |
| N12 | C28 | 1.326413 |
| N12 | H51 | 1.029112 |
| N12 | H54 | 1.008312 |
| N13 | C30 | 1.330320 |
| N13 | H56 | 1.005700 |
| N13 | H55 | 1.006048 |
| C14 | C19 | 1.499894 |
| C14 | H31 | 1.092889 |
| C14 | C15 | 1.538912 |
| C15 | C24 | 1.534965 |
| C15 | H32 | 1.098464 |
| C16 | C20 | 1.524826 |
| C16 | H33 | 1.098709 |
| C16 | C18 | 1.535525 |
| C17 | H34 | 1.094181 |
| C17 | C21 | 1.496623 |
| C18 | C22 | 1.509320 |
| C18 | H36 | 1.091000 |
| C18 | H35 | 1.093699 |
| C19 | C21 | 1.325099 |
| C19 | H37 | 1.083798 |
| C20 | H38 | 1.090273 |
| C20 | H39 | 1.093743 |
| C20 | C23 | 1.523446 |
| C21 | H41 | 1.083401 |
| C23 | H43 | 1.089922 |
| C23 | H42 | 1.089641 |
| C25 | C29 | 1.345879 |
| C25 | H46 | 1.080136 |
| C27 | H47 | 1.090174 |
| C27 | H49 | 1.085058 |
| C27 | H48 | 1.090427 |
| C29 | C30 | 1.426751 |
| C29 | H50 | 1.079309 |
Solvation input
| CPCM Dielectric | -0.15297672Eh |
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 | -1477.90935215 | Eh |
| Nuclear Repulsion | 3045.46185495 | Eh |
| Electronic Energy | -4523.37120710 | Eh |
| One Electron Energy | -8076.31079436 | Eh |
| Two Electron Energy | 3552.93958725 | Eh |
| Potential Energy | -2949.51241401 | Eh |
| Kinetic Energy | 1471.60306186 | Eh |
| Virial Ratio | 2.00428532 | |
| Dispersion correction | -0.031381203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.65598 | 32.39910 | -5.25688 |
| y | 14.09278 | -9.36371 | 4.72907 |
| z | 0.97968 | -0.25993 | 0.71976 |
| μ [Debye] | 18.06589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90935215 | Eh |
| Final Single Point Energy | -1477.94073336 | |
| CPCM Dielectric | -0.15297672 | Eh |
| Nuclear Repulsion | 3045.46185495 | Eh |
| Dispersion correction | -0.031381203 | Eh |
Report data
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