GENERAL INFO
| Title: | blasticidin-S_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396264 |
| 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 | C17 | 1.401028 |
| O1 | C15 | 1.402116 |
| O2 | C22 | 1.220806 |
| O3 | C24 | 1.331075 |
| O3 | H51 | 0.966535 |
| O4 | C24 | 1.199777 |
| O5 | C26 | 1.223077 |
| N6 | C14 | 1.443281 |
| N6 | H40 | 1.029522 |
| N6 | C22 | 1.352956 |
| N7 | C17 | 1.471602 |
| N7 | C26 | 1.410875 |
| N7 | C25 | 1.346990 |
| N8 | C16 | 1.449664 |
| N8 | H44 | 1.012008 |
| N8 | H45 | 1.012497 |
| N9 | C23 | 1.444297 |
| N9 | C28 | 1.368969 |
| N9 | C27 | 1.442896 |
| N10 | C26 | 1.344603 |
| N10 | C30 | 1.311131 |
| N11 | H52 | 1.002708 |
| N11 | H53 | 1.012175 |
| N11 | C28 | 1.365471 |
| N12 | C28 | 1.293312 |
| N12 | H54 | 1.012644 |
| N13 | H55 | 1.003864 |
| N13 | H56 | 1.001447 |
| N13 | C30 | 1.343502 |
| C14 | H31 | 1.090752 |
| C14 | C19 | 1.498812 |
| C14 | C15 | 1.540158 |
| C15 | C24 | 1.521769 |
| C15 | H32 | 1.094468 |
| C16 | C18 | 1.548672 |
| C16 | C20 | 1.526946 |
| C16 | H33 | 1.096917 |
| C17 | H34 | 1.093286 |
| C17 | C21 | 1.499956 |
| C18 | H36 | 1.091905 |
| C18 | H35 | 1.091952 |
| C18 | C22 | 1.512699 |
| C19 | H37 | 1.082195 |
| C19 | C21 | 1.325057 |
| C20 | H38 | 1.093921 |
| C20 | H39 | 1.093218 |
| C20 | C23 | 1.528058 |
| C21 | H41 | 1.081061 |
| C23 | H42 | 1.093720 |
| C23 | H43 | 1.088141 |
| C25 | C29 | 1.352140 |
| C25 | H46 | 1.076910 |
| C27 | H49 | 1.087545 |
| C27 | H48 | 1.093827 |
| C27 | H47 | 1.094177 |
| C29 | H50 | 1.079372 |
| C29 | C30 | 1.422897 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81756374 | Eh |
| Nuclear Repulsion | 3245.49004926 | Eh |
| Electronic Energy | -4723.30761300 | Eh |
| One Electron Energy | -8472.74771230 | Eh |
| Two Electron Energy | 3749.44009930 | Eh |
| Potential Energy | -2949.54628126 | Eh |
| Kinetic Energy | 1471.72871752 | Eh |
| Virial Ratio | 2.00413721 | |
| Dispersion correction | -0.036221601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.94952 | 19.53618 | 1.58666 |
| y | 17.47302 | -17.43610 | 0.03692 |
| z | 5.92660 | -5.26133 | 0.66527 |
| μ [Debye] | 4.37414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81756374 | Eh |
| Final Single Point Energy | -1477.85378534 | |
| Nuclear Repulsion | 3245.49004926 | Eh |
| Dispersion correction | -0.036221601 | Eh |
Report data
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