Title: | kasugamycin_CONF16_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271155 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H25N3O9 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C13 | 1.414343 |
O1 | C19 | 1.383228 |
O2 | C23 | 1.435325 |
O2 | C19 | 1.414278 |
O3 | C14 | 1.404359 |
O3 | H39 | 0.970500 |
O4 | C15 | 1.401121 |
O4 | H40 | 0.961723 |
O5 | C16 | 1.409034 |
O5 | H41 | 0.962913 |
O6 | C17 | 1.407578 |
O6 | H42 | 0.961957 |
O7 | C18 | 1.408043 |
O7 | H43 | 0.963475 |
O8 | C26 | 1.320083 |
O8 | H51 | 0.966152 |
O9 | C26 | 1.203244 |
N10 | C20 | 1.454725 |
N10 | H47 | 1.011728 |
N10 | H48 | 1.010581 |
N11 | C22 | 1.437383 |
N11 | C25 | 1.268328 |
N12 | C25 | 1.357258 |
N12 | H49 | 1.003974 |
N12 | H50 | 1.003752 |
C13 | C14 | 1.533798 |
C13 | C15 | 1.522366 |
C13 | H27 | 1.100463 |
C14 | C16 | 1.527590 |
C14 | H28 | 1.102408 |
C15 | C17 | 1.521385 |
C15 | H29 | 1.104142 |
C16 | C18 | 1.519944 |
C16 | H30 | 1.100517 |
C17 | C18 | 1.525432 |
C17 | H31 | 1.101563 |
C18 | H32 | 1.096285 |
C19 | C20 | 1.531203 |
C19 | H33 | 1.099568 |
C20 | C21 | 1.523698 |
C20 | H34 | 1.092360 |
C21 | C22 | 1.531793 |
C21 | H36 | 1.092093 |
C21 | H35 | 1.091666 |
C22 | C23 | 1.528246 |
C22 | H37 | 1.104025 |
C23 | C24 | 1.511628 |
C23 | H38 | 1.097310 |
C24 | H45 | 1.091485 |
C24 | H46 | 1.090624 |
C24 | H44 | 1.088671 |
C25 | C26 | 1.509036 |
Value | Units | |
---|---|---|
Total Energy | -1390.01685001 | Eh |
Nuclear Repulsion | 2668.06903189 | Eh |
Electronic Energy | -4058.08588191 | Eh |
One Electron Energy | -7209.61462939 | Eh |
Two Electron Energy | 3151.52874748 | Eh |
Potential Energy | -2774.37050803 | Eh |
Kinetic Energy | 1384.35365801 | Eh |
Virial Ratio | 2.00409086 | |
Dispersion correction | -0.029171296 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.91745 | 6.23577 | 0.31833 |
y | 5.91916 | -5.34610 | 0.57306 |
z | 4.20215 | -3.92927 | 0.27288 |
μ [Debye] | 1.80485 |
Total Energy | -1390.01685001 | Eh |
Nuclear Repulsion | 2668.06903189 | Eh |
Dispersion correction | -0.029171296 | Eh |