GENERAL INFO
| Title: | blasticidin-S_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396257 |
| 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 | 1.412068 |
| O1 | C17 | 1.402281 |
| O2 | C22 | 1.229990 |
| O3 | C24 | 1.255751 |
| O4 | C24 | 1.239523 |
| O5 | C26 | 1.230251 |
| N6 | C14 | 1.446473 |
| N6 | H40 | 1.009502 |
| N6 | C22 | 1.342214 |
| N7 | C17 | 1.459532 |
| N7 | C26 | 1.399193 |
| N7 | C25 | 1.357113 |
| N8 | C16 | 1.452420 |
| N8 | H45 | 1.014391 |
| N8 | H44 | 1.012952 |
| N9 | C28 | 1.335583 |
| N9 | C27 | 1.452670 |
| N9 | C23 | 1.462048 |
| N10 | C26 | 1.344818 |
| N10 | C30 | 1.320787 |
| N11 | C28 | 1.331201 |
| N11 | H52 | 1.006738 |
| N11 | H53 | 1.006975 |
| N12 | C28 | 1.328868 |
| N12 | H54 | 1.008510 |
| N12 | H51 | 1.029202 |
| N13 | H56 | 1.006028 |
| N13 | C30 | 1.329876 |
| N13 | H55 | 1.006422 |
| C14 | C15 | 1.536693 |
| C14 | H31 | 1.095404 |
| C14 | C19 | 1.503023 |
| C15 | C24 | 1.536707 |
| C15 | H32 | 1.098928 |
| C16 | C18 | 1.545044 |
| C16 | H33 | 1.094360 |
| C16 | C20 | 1.525834 |
| C17 | H34 | 1.093733 |
| C17 | C21 | 1.496063 |
| C18 | H36 | 1.091932 |
| C18 | C22 | 1.508876 |
| C18 | H35 | 1.092862 |
| C19 | C21 | 1.324641 |
| C19 | H37 | 1.083711 |
| C20 | H38 | 1.090604 |
| C20 | H39 | 1.094647 |
| C20 | C23 | 1.523402 |
| C21 | H41 | 1.083536 |
| C23 | H42 | 1.091441 |
| C23 | H43 | 1.085667 |
| C25 | C29 | 1.345109 |
| C25 | H46 | 1.080631 |
| C27 | H49 | 1.086903 |
| C27 | H48 | 1.089584 |
| C27 | H47 | 1.088734 |
| C29 | H50 | 1.079498 |
| C29 | C30 | 1.427066 |
Solvation input
| CPCM Dielectric | -0.14725423Eh |
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 | -1477.90683567 | Eh |
| Nuclear Repulsion | 3089.67438454 | Eh |
| Electronic Energy | -4567.58122021 | Eh |
| One Electron Energy | -8163.51565319 | Eh |
| Two Electron Energy | 3595.93443298 | Eh |
| Potential Energy | -2949.50123011 | Eh |
| Kinetic Energy | 1471.59439444 | Eh |
| Virial Ratio | 2.00428953 | |
| Dispersion correction | -0.033436115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.98316 | 28.82008 | -7.16307 |
| y | 12.79358 | -8.99361 | 3.79998 |
| z | 4.09977 | -3.38231 | 0.71747 |
| μ [Debye] | 20.69095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90683567 | Eh |
| Final Single Point Energy | -1477.94027179 | |
| CPCM Dielectric | -0.14725423 | Eh |
| Nuclear Repulsion | 3089.67438454 | Eh |
| Dispersion correction | -0.033436115 | Eh |
Report data
This HTML file
