Title: | kasugamycin_CONF299_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271151 |
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 | 1.413729 |
O1 | C19 | 1.375486 |
O2 | C23 | 1.428675 |
O2 | C19 | 1.408704 |
O3 | C14 | 1.402062 |
O3 | H39 | 0.968069 |
O4 | C15 | 1.405062 |
O4 | H40 | 0.961931 |
O5 | C16 | 1.409041 |
O5 | H41 | 0.963061 |
O6 | C17 | 1.407078 |
O6 | H42 | 0.962117 |
O7 | C18 | 1.407745 |
O7 | H43 | 0.963521 |
O8 | C26 | 1.319929 |
O8 | H51 | 0.966110 |
O9 | C26 | 1.203467 |
N10 | C20 | 1.456700 |
N10 | H47 | 1.014047 |
N10 | H48 | 1.011165 |
N11 | C22 | 1.435713 |
N11 | C25 | 1.270236 |
N12 | C25 | 1.355372 |
N12 | H50 | 1.005010 |
N12 | H49 | 1.003617 |
C13 | C14 | 1.529972 |
C13 | C15 | 1.520426 |
C13 | H27 | 1.099410 |
C14 | C16 | 1.527355 |
C14 | H28 | 1.102165 |
C15 | C17 | 1.520482 |
C15 | H29 | 1.103497 |
C16 | C18 | 1.521448 |
C16 | H30 | 1.100426 |
C17 | C18 | 1.527594 |
C17 | H31 | 1.101780 |
C18 | H32 | 1.096254 |
C19 | C20 | 1.532119 |
C19 | H33 | 1.104484 |
C20 | C21 | 1.527854 |
C20 | H34 | 1.098740 |
C21 | C22 | 1.529838 |
C21 | H35 | 1.092514 |
C21 | H36 | 1.092102 |
C22 | C23 | 1.535685 |
C22 | H37 | 1.103814 |
C23 | C24 | 1.516516 |
C23 | H38 | 1.093251 |
C24 | H44 | 1.092375 |
C24 | H45 | 1.090091 |
C24 | H46 | 1.090046 |
C25 | C26 | 1.508223 |
Value | Units | |
---|---|---|
Total Energy | -1390.01323483 | Eh |
Nuclear Repulsion | 2650.97225817 | Eh |
Electronic Energy | -4040.98549300 | Eh |
One Electron Energy | -7175.44877371 | Eh |
Two Electron Energy | 3134.46328071 | Eh |
Potential Energy | -2774.36792274 | Eh |
Kinetic Energy | 1384.35468791 | Eh |
Virial Ratio | 2.00408750 | |
Dispersion correction | -0.028955466 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.26943 | 8.62664 | 0.35721 |
y | 1.75802 | -1.23006 | 0.52796 |
z | -0.47388 | 0.40873 | -0.06515 |
μ [Debye] | 1.62871 |
Total Energy | -1390.01323483 | Eh |
Nuclear Repulsion | 2650.97225817 | Eh |
Dispersion correction | -0.028955466 | Eh |