Title: | blasticidin-S_CONF17_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396273 |
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 | C17 | 1.397423 |
O1 | C15 | 1.407439 |
O2 | C22 | 1.216358 |
O3 | H51 | 0.966418 |
O3 | C24 | 1.331201 |
O4 | C24 | 1.200712 |
O5 | C26 | 1.215065 |
N6 | C14 | 1.444119 |
N6 | H40 | 1.028416 |
N6 | C22 | 1.354244 |
N7 | C26 | 1.418740 |
N7 | C17 | 1.467258 |
N7 | C25 | 1.350382 |
N8 | H45 | 1.023849 |
N8 | C16 | 1.457313 |
N8 | H44 | 1.013453 |
N9 | C28 | 1.373991 |
N9 | C27 | 1.439176 |
N9 | C23 | 1.445899 |
N10 | C30 | 1.306572 |
N10 | C26 | 1.349449 |
N11 | H52 | 1.004617 |
N11 | H53 | 1.010852 |
N11 | C28 | 1.373487 |
N12 | C28 | 1.287426 |
N12 | H54 | 1.011277 |
N13 | C30 | 1.342757 |
N13 | H55 | 1.004406 |
N13 | H56 | 1.001629 |
C14 | H31 | 1.090724 |
C14 | C19 | 1.499924 |
C14 | C15 | 1.528456 |
C15 | C24 | 1.523152 |
C15 | H32 | 1.094382 |
C16 | C18 | 1.538330 |
C16 | H33 | 1.095559 |
C16 | C20 | 1.528313 |
C17 | H34 | 1.090996 |
C17 | C21 | 1.497958 |
C18 | C22 | 1.522231 |
C18 | H36 | 1.090161 |
C18 | H35 | 1.095587 |
C19 | H37 | 1.082202 |
C19 | C21 | 1.325347 |
C20 | C23 | 1.529612 |
C20 | H39 | 1.096597 |
C20 | H38 | 1.095537 |
C21 | H41 | 1.083945 |
C23 | H43 | 1.088081 |
C23 | H42 | 1.094295 |
C25 | C29 | 1.348312 |
C25 | H46 | 1.082416 |
C27 | H47 | 1.096776 |
C27 | H49 | 1.088585 |
C27 | H48 | 1.092126 |
C29 | H50 | 1.079598 |
C29 | C30 | 1.429005 |
Value | Units | |
---|---|---|
Total Energy | -1477.81580890 | Eh |
Nuclear Repulsion | 3265.88770396 | Eh |
Electronic Energy | -4743.70351286 | Eh |
One Electron Energy | -8513.47072730 | Eh |
Two Electron Energy | 3769.76721444 | Eh |
Potential Energy | -2949.56562685 | Eh |
Kinetic Energy | 1471.74981795 | Eh |
Virial Ratio | 2.00412162 | |
Dispersion correction | -0.036285458 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.91244 | 21.75072 | 1.83827 |
y | 16.79187 | -17.18388 | -0.39202 |
z | -0.39673 | 0.27456 | -0.12217 |
μ [Debye] | 4.78767 |
Total Energy | -1477.8158089 | Eh |
Final Single Point Energy | -1477.85209435 | |
Nuclear Repulsion | 3265.88770396 | Eh |
Dispersion correction | -0.036285458 | Eh |