GENERAL INFO
| Title: | blasticidin-S_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396269 |
| 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 | 1.398729 |
| O1 | C17 | 1.391918 |
| O2 | C22 | 1.212711 |
| O3 | C24 | 1.310816 |
| O3 | H51 | 1.026195 |
| O4 | C24 | 1.202778 |
| O5 | C26 | 1.213565 |
| N6 | C14 | 1.440295 |
| N6 | C22 | 1.360574 |
| N6 | H40 | 1.006880 |
| N7 | C26 | 1.417737 |
| N7 | C17 | 1.463630 |
| N7 | C25 | 1.348486 |
| N8 | C16 | 1.455207 |
| N8 | H44 | 1.012455 |
| N8 | H45 | 1.010332 |
| N9 | C28 | 1.361847 |
| N9 | C23 | 1.450189 |
| N9 | C27 | 1.442013 |
| N10 | C30 | 1.306394 |
| N10 | C26 | 1.352245 |
| N11 | C28 | 1.377010 |
| N11 | H52 | 1.004899 |
| N11 | H53 | 1.004959 |
| N12 | C28 | 1.287820 |
| N12 | H54 | 1.010626 |
| N13 | C30 | 1.346773 |
| N13 | H56 | 1.001453 |
| N13 | H55 | 1.004006 |
| C14 | C19 | 1.500445 |
| C14 | H31 | 1.093854 |
| C14 | C15 | 1.542155 |
| C15 | C24 | 1.523506 |
| C15 | H32 | 1.100853 |
| C16 | H33 | 1.094821 |
| C16 | C20 | 1.531971 |
| C16 | C18 | 1.536366 |
| C17 | H34 | 1.096952 |
| C17 | C21 | 1.499524 |
| C18 | C22 | 1.514553 |
| C18 | H36 | 1.092218 |
| C18 | H35 | 1.092570 |
| C19 | C21 | 1.324745 |
| C19 | H37 | 1.084043 |
| C20 | H38 | 1.089809 |
| C20 | H39 | 1.096829 |
| C20 | C23 | 1.524718 |
| C21 | H41 | 1.081814 |
| C23 | H43 | 1.090635 |
| C23 | H42 | 1.092518 |
| C25 | C29 | 1.350392 |
| C25 | H46 | 1.079815 |
| C27 | H47 | 1.096278 |
| C27 | H49 | 1.087626 |
| C27 | H48 | 1.090897 |
| C29 | C30 | 1.427239 |
| C29 | H50 | 1.079468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81736667 | Eh |
| Nuclear Repulsion | 3059.29953788 | Eh |
| Electronic Energy | -4537.11690455 | Eh |
| One Electron Energy | -8100.26735667 | Eh |
| Two Electron Energy | 3563.15045212 | Eh |
| Potential Energy | -2949.56299538 | Eh |
| Kinetic Energy | 1471.74562871 | Eh |
| Virial Ratio | 2.00412553 | |
| Dispersion correction | -0.031809317 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.44201 | 34.95462 | -2.48739 |
| y | 15.67071 | -12.81958 | 2.85113 |
| z | 0.83576 | -0.18008 | 0.65569 |
| μ [Debye] | 9.76063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81736667 | Eh |
| Final Single Point Energy | -1477.84917598 | |
| Nuclear Repulsion | 3059.29953788 | Eh |
| Dispersion correction | -0.031809317 | Eh |
Report data
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