Title: | validamycin_CONF24_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/276062 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H35NO13 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C17 | 1.423896 |
O1 | C23 | 1.380070 |
O2 | C19 | 1.412630 |
O2 | H52 | 0.963762 |
O3 | C20 | 1.415742 |
O3 | H53 | 0.967445 |
O4 | C30 | 1.416449 |
O4 | C23 | 1.414658 |
O5 | C22 | 1.418504 |
O5 | H57 | 0.963582 |
O6 | C24 | 1.410035 |
O6 | H60 | 0.973839 |
O7 | C25 | 1.406433 |
O7 | H63 | 0.976780 |
O8 | C26 | 1.412366 |
O8 | H64 | 0.962854 |
O9 | C27 | 1.411428 |
O9 | H65 | 0.962125 |
O10 | C29 | 1.413821 |
O10 | H66 | 0.962863 |
O11 | C31 | 1.415494 |
O11 | H67 | 0.962506 |
O12 | C33 | 1.410190 |
O12 | H68 | 0.964596 |
O13 | C34 | 1.416124 |
O13 | H69 | 0.962319 |
N14 | C21 | 1.464020 |
N14 | C15 | 1.459904 |
N14 | H42 | 1.013434 |
C15 | C18 | 1.524300 |
C15 | C19 | 1.522438 |
C15 | H35 | 1.099815 |
C16 | C22 | 1.528070 |
C16 | C18 | 1.527707 |
C16 | C17 | 1.526374 |
C16 | H36 | 1.095502 |
C17 | C20 | 1.530922 |
C17 | H37 | 1.100286 |
C18 | H38 | 1.095010 |
C18 | H39 | 1.092073 |
C19 | C20 | 1.525545 |
C19 | H40 | 1.100652 |
C20 | H41 | 1.098442 |
C21 | C24 | 1.533070 |
C21 | C28 | 1.498621 |
C21 | H43 | 1.093632 |
C22 | H45 | 1.096174 |
C22 | H44 | 1.092277 |
C23 | C25 | 1.526317 |
C23 | H46 | 1.102589 |
C24 | C26 | 1.524674 |
C24 | H47 | 1.096115 |
C25 | C27 | 1.523403 |
C25 | H48 | 1.101283 |
C26 | C31 | 1.520885 |
C26 | H49 | 1.101621 |
C27 | C29 | 1.523681 |
C27 | H50 | 1.100631 |
C28 | C32 | 1.332443 |
C28 | H51 | 1.085819 |
C29 | C30 | 1.528759 |
C29 | H54 | 1.099410 |
C30 | C33 | 1.525658 |
C30 | H55 | 1.100579 |
C31 | C32 | 1.507681 |
C31 | H56 | 1.100943 |
C32 | C34 | 1.504594 |
C33 | H59 | 1.098127 |
C33 | H58 | 1.092587 |
C34 | H62 | 1.094903 |
C34 | H61 | 1.090904 |
CPCM Dielectric | -0.09721127Eh |
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 | -1816.14705825 | Eh |
Nuclear Repulsion | 4078.52740598 | Eh |
Electronic Energy | -5894.67446423 | Eh |
One Electron Energy | -10604.72964307 | Eh |
Two Electron Energy | 4710.05517884 | Eh |
Potential Energy | -3624.52422466 | Eh |
Kinetic Energy | 1808.37716641 | Eh |
Virial Ratio | 2.00429661 | |
Dispersion correction | -0.042782610 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.77050 | 4.16318 | 0.39268 |
y | -6.03186 | 4.89660 | -1.13526 |
z | 2.18458 | -2.86131 | -0.67673 |
μ [Debye] | 3.50454 |
Total Energy | -1816.14705825 | Eh |
CPCM Dielectric | -0.09721127 | Eh |
Nuclear Repulsion | 4078.52740598 | Eh |
Dispersion correction | -0.042782610 | Eh |