GENERAL INFO
| Title: | blasticidin-S_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446369 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H27N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.393820 |
| O1 | C17 | 1.406389 |
| O2 | C22 | 1.213101 |
| O3 | H56 | 0.968680 |
| O3 | C24 | 1.338267 |
| O4 | C24 | 1.196428 |
| O5 | C26 | 1.211872 |
| N6 | C14 | 1.445868 |
| N6 | H40 | 1.007015 |
| N6 | C22 | 1.355605 |
| N7 | C26 | 1.424494 |
| N7 | C25 | 1.352870 |
| N7 | C17 | 1.449871 |
| N8 | H45 | 1.014076 |
| N8 | C16 | 1.462629 |
| N8 | H44 | 1.013313 |
| N9 | C28 | 1.323345 |
| N9 | C23 | 1.463309 |
| N9 | C27 | 1.458380 |
| N10 | C26 | 1.348522 |
| N10 | C30 | 1.306697 |
| N11 | C28 | 1.326781 |
| N11 | H52 | 1.005492 |
| N11 | H51 | 1.044220 |
| N12 | C28 | 1.351911 |
| N12 | H53 | 1.006879 |
| N12 | H57 | 1.007772 |
| N13 | C30 | 1.340184 |
| N13 | H55 | 1.001752 |
| N13 | H54 | 1.004639 |
| C14 | H31 | 1.093141 |
| C14 | C19 | 1.500714 |
| C14 | C15 | 1.537594 |
| C15 | H32 | 1.100681 |
| C15 | C24 | 1.518657 |
| C16 | H33 | 1.096106 |
| C16 | C20 | 1.525596 |
| C16 | C18 | 1.543297 |
| C17 | C21 | 1.500590 |
| C17 | H34 | 1.095786 |
| C18 | H35 | 1.093385 |
| C18 | H36 | 1.091926 |
| C18 | C22 | 1.519690 |
| C19 | C21 | 1.325562 |
| C19 | H37 | 1.083583 |
| C20 | H38 | 1.089326 |
| C20 | H39 | 1.095243 |
| C20 | C23 | 1.523512 |
| C21 | H41 | 1.082451 |
| C23 | H43 | 1.089092 |
| C23 | H42 | 1.090776 |
| C25 | H46 | 1.080119 |
| C25 | C29 | 1.346588 |
| C27 | H47 | 1.089002 |
| C27 | H49 | 1.086129 |
| C27 | H48 | 1.091924 |
| C29 | C30 | 1.433588 |
| C29 | H50 | 1.079363 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.22392533 | Eh |
| Nuclear Repulsion | 3119.04723347 | Eh |
| Electronic Energy | -4597.27115880 | Eh |
| One Electron Energy | -8194.94277402 | Eh |
| Two Electron Energy | 3597.67161522 | Eh |
| Potential Energy | -2950.32698903 | Eh |
| Kinetic Energy | 1472.10306370 | Eh |
| Virial Ratio | 2.00415790 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.41668 | -31.17833 | 8.23836 |
| y | -0.26968 | -1.10928 | -1.37896 |
| z | 2.39929 | -3.62927 | -1.22998 |
| μ [Debye] | 21.46050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.22392533 | Eh |
| Dispersion correction | -0.03349953 | Eh |
| Final Single Point Energy | -1478.25742486 | Eh |
| Nuclear Repulsion | 3119.04723347 | Eh |
Report data
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