GENERAL INFO
| Title: | blasticidin-S_CONF80_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396263 |
| 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 | 1.398489 |
| O1 | C17 | 1.391788 |
| O2 | C22 | 1.211642 |
| O3 | C24 | 1.310336 |
| O3 | H51 | 1.027884 |
| O4 | C24 | 1.202398 |
| O5 | C26 | 1.213691 |
| N6 | C14 | 1.440616 |
| N6 | C22 | 1.361380 |
| N6 | H40 | 1.006629 |
| N7 | C17 | 1.463027 |
| N7 | C26 | 1.417551 |
| N7 | C25 | 1.348510 |
| N8 | H44 | 1.011086 |
| N8 | H45 | 1.011751 |
| N8 | C16 | 1.457123 |
| N9 | C28 | 1.362233 |
| N9 | C23 | 1.450909 |
| N9 | C27 | 1.447319 |
| N10 | C26 | 1.352224 |
| N10 | C30 | 1.306558 |
| N11 | H52 | 1.005071 |
| N11 | H53 | 1.004551 |
| N11 | C28 | 1.374137 |
| N12 | C28 | 1.287634 |
| N12 | H54 | 1.010597 |
| N13 | H56 | 1.001555 |
| N13 | C30 | 1.346938 |
| N13 | H55 | 1.004059 |
| C14 | C19 | 1.500945 |
| C14 | H31 | 1.093887 |
| C14 | C15 | 1.542840 |
| C15 | H32 | 1.101381 |
| C15 | C24 | 1.523626 |
| C16 | C20 | 1.525613 |
| C16 | H33 | 1.101340 |
| C16 | C18 | 1.535208 |
| C17 | C21 | 1.499724 |
| C17 | H34 | 1.097233 |
| C18 | C22 | 1.515586 |
| C18 | H36 | 1.090251 |
| C18 | H35 | 1.095976 |
| C19 | C21 | 1.324789 |
| C19 | H37 | 1.083998 |
| C20 | H38 | 1.089346 |
| C20 | H39 | 1.094416 |
| C20 | C23 | 1.526040 |
| C21 | H41 | 1.081741 |
| C23 | H43 | 1.090106 |
| C23 | H42 | 1.093372 |
| C25 | C29 | 1.350461 |
| C25 | H46 | 1.079781 |
| C27 | H47 | 1.094053 |
| C27 | H49 | 1.091671 |
| C27 | H48 | 1.087150 |
| C29 | H50 | 1.079407 |
| C29 | C30 | 1.427280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81689100 | Eh |
| Nuclear Repulsion | 3056.86967303 | Eh |
| Electronic Energy | -4534.68656403 | Eh |
| One Electron Energy | -8095.57534440 | Eh |
| Two Electron Energy | 3560.88878037 | Eh |
| Potential Energy | -2949.56416955 | Eh |
| Kinetic Energy | 1471.74727855 | Eh |
| Virial Ratio | 2.00412409 | |
| Dispersion correction | -0.031610917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.97966 | 34.79083 | -2.18882 |
| y | 14.70211 | -12.18008 | 2.52203 |
| z | -0.65918 | 0.35389 | -0.30530 |
| μ [Debye] | 8.52348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.816891 | Eh |
| Final Single Point Energy | -1477.84850192 | |
| Nuclear Repulsion | 3056.86967303 | Eh |
| Dispersion correction | -0.031610917 | Eh |
Report data
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