GENERAL INFO
| Title: | blasticidin-S_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396254 |
| 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 | 1.414749 |
| O1 | C17 | 1.403175 |
| O2 | C22 | 1.228317 |
| O3 | C24 | 1.256015 |
| O4 | C24 | 1.240126 |
| O5 | C26 | 1.230159 |
| N6 | C14 | 1.443107 |
| N6 | C22 | 1.345402 |
| N6 | H40 | 1.010331 |
| N7 | C17 | 1.458120 |
| N7 | C26 | 1.399958 |
| N7 | C25 | 1.357663 |
| N8 | H44 | 1.012695 |
| N8 | H45 | 1.013502 |
| N8 | C16 | 1.458465 |
| N9 | C28 | 1.334246 |
| N9 | C23 | 1.458505 |
| N9 | C27 | 1.456060 |
| N10 | C30 | 1.320566 |
| N10 | C26 | 1.344945 |
| N11 | C28 | 1.334560 |
| N11 | H52 | 1.006317 |
| N11 | H53 | 1.007611 |
| N12 | C28 | 1.327235 |
| N12 | H51 | 1.027746 |
| N12 | H54 | 1.008400 |
| N13 | C30 | 1.330034 |
| N13 | H56 | 1.005883 |
| N13 | H55 | 1.006385 |
| C14 | C19 | 1.499691 |
| C14 | C15 | 1.538503 |
| C14 | H31 | 1.092875 |
| C15 | C24 | 1.535181 |
| C15 | H32 | 1.098392 |
| C16 | C20 | 1.524788 |
| C16 | H33 | 1.098928 |
| C16 | C18 | 1.535578 |
| C17 | H34 | 1.093537 |
| C17 | C21 | 1.496671 |
| C18 | C22 | 1.508999 |
| C18 | H36 | 1.091027 |
| C18 | H35 | 1.093714 |
| C19 | C21 | 1.325144 |
| C19 | H37 | 1.083800 |
| C20 | H38 | 1.090653 |
| C20 | H39 | 1.094064 |
| C20 | C23 | 1.524152 |
| C21 | H41 | 1.083351 |
| C23 | H43 | 1.090253 |
| C23 | H42 | 1.089698 |
| C25 | C29 | 1.345048 |
| C25 | H46 | 1.081124 |
| C27 | H49 | 1.090474 |
| C27 | H48 | 1.085543 |
| C27 | H47 | 1.090782 |
| C29 | C30 | 1.427319 |
| C29 | H50 | 1.079606 |
Solvation input
| CPCM Dielectric | -0.15753482Eh |
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 | -1477.90986877 | Eh |
| Nuclear Repulsion | 3044.54235080 | Eh |
| Electronic Energy | -4522.45221957 | Eh |
| One Electron Energy | -8074.64802849 | Eh |
| Two Electron Energy | 3552.19580892 | Eh |
| Potential Energy | -2949.49192478 | Eh |
| Kinetic Energy | 1471.58205601 | Eh |
| Virial Ratio | 2.00430001 | |
| Dispersion correction | -0.031331607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.94851 | 32.50277 | -5.44574 |
| y | 13.16176 | -9.08700 | 4.07476 |
| z | 1.89467 | -0.78483 | 1.10984 |
| μ [Debye] | 17.51657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90986877 | Eh |
| Final Single Point Energy | -1477.94120038 | |
| CPCM Dielectric | -0.15753482 | Eh |
| Nuclear Repulsion | 3044.5423508 | Eh |
| Dispersion correction | -0.031331607 | Eh |
Report data
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