GENERAL INFO
| Title: | blasticidin-S_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446376 |
| 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 | 1.385002 |
| O1 | C17 | 1.416513 |
| O2 | C22 | 1.207370 |
| O3 | C24 | 1.194933 |
| O4 | C16 | 1.438626 |
| O4 | C24 | 1.346457 |
| O5 | C26 | 1.212894 |
| N6 | C22 | 1.377532 |
| N6 | H40 | 1.009428 |
| N6 | C14 | 1.450589 |
| N7 | C25 | 1.358720 |
| N7 | C17 | 1.429891 |
| N7 | C26 | 1.429961 |
| N8 | H44 | 1.010004 |
| N8 | H45 | 1.010348 |
| N8 | H57 | 1.014214 |
| N9 | C23 | 1.460614 |
| N9 | C27 | 1.456350 |
| N9 | C28 | 1.325520 |
| N10 | C30 | 1.317218 |
| N10 | C26 | 1.345051 |
| N11 | C28 | 1.334128 |
| N11 | H51 | 1.002888 |
| N11 | H52 | 1.005025 |
| N12 | H56 | 1.007473 |
| N12 | C28 | 1.335694 |
| N12 | H53 | 1.006223 |
| N13 | H54 | 1.035502 |
| N13 | H55 | 1.002862 |
| N13 | C30 | 1.328301 |
| C14 | C19 | 1.498606 |
| C14 | H31 | 1.093113 |
| C14 | C15 | 1.545598 |
| C15 | H32 | 1.101796 |
| C15 | C24 | 1.508870 |
| C16 | C18 | 1.550810 |
| C16 | H33 | 1.092730 |
| C16 | C20 | 1.525112 |
| C17 | C21 | 1.504983 |
| C17 | H34 | 1.096942 |
| C18 | H35 | 1.091753 |
| C18 | C22 | 1.514631 |
| C18 | H36 | 1.089669 |
| C19 | H37 | 1.083345 |
| C19 | C21 | 1.329108 |
| C20 | H38 | 1.089538 |
| C20 | H39 | 1.092993 |
| C20 | C23 | 1.535927 |
| C21 | H41 | 1.083652 |
| C23 | H42 | 1.090302 |
| C23 | H43 | 1.089889 |
| C25 | H46 | 1.082187 |
| C25 | C29 | 1.342337 |
| C27 | H49 | 1.088319 |
| C27 | H48 | 1.090302 |
| C27 | H47 | 1.086818 |
| C29 | H50 | 1.079624 |
| C29 | C30 | 1.439875 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.19692419 | Eh |
| Nuclear Repulsion | 3199.93571399 | Eh |
| Electronic Energy | -4678.13263818 | Eh |
| One Electron Energy | -8357.24162763 | Eh |
| Two Electron Energy | 3679.10898944 | Eh |
| Potential Energy | -2950.30058871 | Eh |
| Kinetic Energy | 1472.10366452 | Eh |
| Virial Ratio | 2.00413915 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36237 | 3.69019 | -3.67219 |
| y | 11.30647 | -9.30837 | 1.99810 |
| z | -0.17286 | -0.71286 | -0.88572 |
| μ [Debye] | 10.86209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.19692419 | Eh |
| Dispersion correction | -0.0330163 | Eh |
| Final Single Point Energy | -1478.22994049 | Eh |
| Nuclear Repulsion | 3199.93571399 | Eh |
Report data
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