Title: | blasticidin-S_CONF46_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396268 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H26N8O5 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C15 | 1.398787 |
O1 | C17 | 1.392013 |
O2 | C22 | 1.212260 |
O3 | C24 | 1.311340 |
O3 | H51 | 1.025228 |
O4 | C24 | 1.202292 |
O5 | C26 | 1.213576 |
N6 | C14 | 1.440075 |
N6 | C22 | 1.360722 |
N6 | H40 | 1.006884 |
N7 | C17 | 1.463277 |
N7 | C26 | 1.417715 |
N7 | C25 | 1.348495 |
N8 | H44 | 1.012611 |
N8 | H45 | 1.010433 |
N8 | C16 | 1.455507 |
N9 | C28 | 1.363310 |
N9 | C23 | 1.450640 |
N9 | C27 | 1.446970 |
N10 | C30 | 1.306570 |
N10 | C26 | 1.352363 |
N11 | H52 | 1.005218 |
N11 | H53 | 1.004702 |
N11 | C28 | 1.374673 |
N12 | C28 | 1.287052 |
N12 | H54 | 1.010719 |
N13 | C30 | 1.346897 |
N13 | H56 | 1.001552 |
N13 | H55 | 1.004138 |
C14 | C19 | 1.501004 |
C14 | H31 | 1.093962 |
C14 | C15 | 1.542772 |
C15 | C24 | 1.523457 |
C15 | H32 | 1.101303 |
C16 | C20 | 1.531899 |
C16 | H33 | 1.094836 |
C16 | C18 | 1.536004 |
C17 | H34 | 1.097155 |
C17 | C21 | 1.499614 |
C18 | C22 | 1.514865 |
C18 | H36 | 1.092319 |
C18 | H35 | 1.092689 |
C19 | C21 | 1.324744 |
C19 | H37 | 1.083940 |
C20 | H38 | 1.089876 |
C20 | H39 | 1.097060 |
C20 | C23 | 1.525178 |
C21 | H41 | 1.081732 |
C23 | H43 | 1.090225 |
C23 | H42 | 1.093353 |
C25 | C29 | 1.350505 |
C25 | H46 | 1.079880 |
C27 | H47 | 1.092004 |
C27 | H48 | 1.093927 |
C27 | H49 | 1.087369 |
C29 | C30 | 1.427433 |
C29 | H50 | 1.079436 |
Value | Units | |
---|---|---|
Total Energy | -1477.81715289 | Eh |
Nuclear Repulsion | 3056.43274568 | Eh |
Electronic Energy | -4534.24989856 | Eh |
One Electron Energy | -8094.69753310 | Eh |
Two Electron Energy | 3560.44763453 | Eh |
Potential Energy | -2949.55887567 | Eh |
Kinetic Energy | 1471.74172279 | Eh |
Virial Ratio | 2.00412805 | |
Dispersion correction | -0.031776911 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -37.51726 | 35.01579 | -2.50146 |
y | 15.68293 | -12.64301 | 3.03991 |
z | 0.04147 | 0.02377 | 0.06523 |
μ [Debye] | 10.00793 |
Total Energy | -1477.81715289 | Eh |
Final Single Point Energy | -1477.8489298 | |
Nuclear Repulsion | 3056.43274568 | Eh |
Dispersion correction | -0.031776911 | Eh |