Title: | kasugamycin_CONF15_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271129 |
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 | 1.420254 |
O1 | C19 | 1.395854 |
O2 | C23 | 1.436184 |
O2 | C19 | 1.412168 |
O3 | C14 | 1.411438 |
O3 | H39 | 0.971484 |
O4 | C15 | 1.411364 |
O4 | H40 | 0.962860 |
O5 | C16 | 1.413167 |
O5 | H41 | 0.963762 |
O6 | C17 | 1.413207 |
O6 | H42 | 0.963227 |
O7 | C18 | 1.412404 |
O7 | H43 | 0.964588 |
O8 | C26 | 1.316826 |
O8 | H51 | 0.970407 |
O9 | C26 | 1.207841 |
N10 | C20 | 1.453721 |
N10 | H48 | 1.013301 |
N10 | H47 | 1.013117 |
N11 | C22 | 1.443411 |
N11 | C25 | 1.275315 |
N12 | C25 | 1.348366 |
N12 | H50 | 1.005921 |
N12 | H49 | 1.005605 |
C13 | C14 | 1.531634 |
C13 | C15 | 1.524690 |
C13 | H27 | 1.099143 |
C14 | C16 | 1.526681 |
C14 | H28 | 1.100483 |
C15 | C17 | 1.522780 |
C15 | H29 | 1.101506 |
C16 | C18 | 1.520491 |
C16 | H30 | 1.099287 |
C17 | C18 | 1.526682 |
C17 | H31 | 1.099707 |
C18 | H32 | 1.095241 |
C19 | C20 | 1.529715 |
C19 | H33 | 1.097111 |
C20 | C21 | 1.523573 |
C20 | H34 | 1.092182 |
C21 | C22 | 1.532451 |
C21 | H36 | 1.092461 |
C21 | H35 | 1.091515 |
C22 | C23 | 1.528373 |
C22 | H37 | 1.101603 |
C23 | C24 | 1.512033 |
C23 | H38 | 1.097246 |
C24 | H44 | 1.091473 |
C24 | H45 | 1.090772 |
C24 | H46 | 1.088528 |
C25 | C26 | 1.510328 |
CPCM Dielectric | -0.07935206Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1390.07104875 | Eh |
Nuclear Repulsion | 2663.75941629 | Eh |
Electronic Energy | -4053.83046504 | Eh |
One Electron Energy | -7201.66849435 | Eh |
Two Electron Energy | 3147.83802931 | Eh |
Potential Energy | -2774.23411572 | Eh |
Kinetic Energy | 1384.16306697 | Eh |
Virial Ratio | 2.00426827 | |
Dispersion correction | -0.029235055 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.65228 | 6.04635 | 0.39408 |
y | 6.40806 | -5.50967 | 0.89839 |
z | 4.49753 | -3.85627 | 0.64126 |
μ [Debye] | 2.97903 |
Total Energy | -1390.07104875 | Eh |
CPCM Dielectric | -0.07935206 | Eh |
Nuclear Repulsion | 2663.75941629 | Eh |
Dispersion correction | -0.029235055 | Eh |