Title: | kasugamycin_CONF15_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271156 |
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 | 1.414193 |
O1 | C19 | 1.383787 |
O2 | C23 | 1.435373 |
O2 | C19 | 1.413664 |
O3 | C14 | 1.404952 |
O3 | H39 | 0.970016 |
O4 | C15 | 1.401456 |
O4 | H40 | 0.961747 |
O5 | C16 | 1.409079 |
O5 | H41 | 0.963023 |
O6 | C17 | 1.407701 |
O6 | H42 | 0.961957 |
O7 | C18 | 1.408168 |
O7 | H43 | 0.963478 |
O8 | C26 | 1.320175 |
O8 | H51 | 0.966139 |
O9 | C26 | 1.203276 |
N10 | C20 | 1.454768 |
N10 | H47 | 1.011719 |
N10 | H48 | 1.010561 |
N11 | C22 | 1.437358 |
N11 | C25 | 1.268261 |
N12 | C25 | 1.357369 |
N12 | H49 | 1.004025 |
N12 | H50 | 1.003677 |
C13 | C14 | 1.533230 |
C13 | C15 | 1.522086 |
C13 | H27 | 1.100496 |
C14 | C16 | 1.527748 |
C14 | H28 | 1.102236 |
C15 | C17 | 1.521297 |
C15 | H29 | 1.104134 |
C16 | C18 | 1.520149 |
C16 | H30 | 1.100465 |
C17 | C18 | 1.525765 |
C17 | H31 | 1.101572 |
C18 | H32 | 1.096257 |
C19 | C20 | 1.531189 |
C19 | H33 | 1.099456 |
C20 | C21 | 1.523548 |
C20 | H34 | 1.092349 |
C21 | C22 | 1.531568 |
C21 | H36 | 1.092143 |
C21 | H35 | 1.091705 |
C22 | C23 | 1.528330 |
C22 | H37 | 1.104018 |
C23 | C24 | 1.511665 |
C23 | H38 | 1.097422 |
C24 | H44 | 1.091433 |
C24 | H45 | 1.090566 |
C24 | H46 | 1.088582 |
C25 | C26 | 1.509135 |
Value | Units | |
---|---|---|
Total Energy | -1390.01696709 | Eh |
Nuclear Repulsion | 2666.95569669 | Eh |
Electronic Energy | -4056.97266378 | Eh |
One Electron Energy | -7207.38507192 | Eh |
Two Electron Energy | 3150.41240814 | Eh |
Potential Energy | -2774.36677871 | Eh |
Kinetic Energy | 1384.34981162 | Eh |
Virial Ratio | 2.00409373 | |
Dispersion correction | -0.029160166 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.93902 | 6.24350 | 0.30448 |
y | 5.96751 | -5.39095 | 0.57656 |
z | 4.05474 | -3.80224 | 0.25250 |
μ [Debye] | 1.77723 |
Total Energy | -1390.01696709 | Eh |
Nuclear Repulsion | 2666.95569669 | Eh |
Dispersion correction | -0.029160166 | Eh |