Title: | bialaphos_CONF16_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293294 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C11H22N3O6P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | C13 | 1.809554 |
P1 | C16 | 1.792989 |
P1 | O2 | 1.616647 |
P1 | O3 | 1.508501 |
O2 | H39 | 0.973838 |
O4 | C14 | 1.229599 |
O5 | C17 | 1.227730 |
O6 | C21 | 1.320138 |
O6 | H43 | 0.970874 |
O7 | C21 | 1.211527 |
N8 | C15 | 1.440899 |
N8 | C14 | 1.341066 |
N8 | H28 | 1.009801 |
N9 | C12 | 1.455664 |
N9 | H32 | 1.013931 |
N9 | H33 | 1.012951 |
N10 | C19 | 1.442495 |
N10 | C17 | 1.339432 |
N10 | H38 | 1.019277 |
C11 | C13 | 1.526791 |
C11 | C12 | 1.525291 |
C11 | H23 | 1.092936 |
C11 | H22 | 1.091601 |
C12 | C14 | 1.523777 |
C12 | H24 | 1.091330 |
C13 | H25 | 1.093063 |
C13 | H26 | 1.092680 |
C15 | C17 | 1.527759 |
C15 | C18 | 1.524939 |
C15 | H27 | 1.090726 |
C16 | H31 | 1.090122 |
C16 | H30 | 1.089877 |
C16 | H29 | 1.089191 |
C18 | H36 | 1.090883 |
C18 | H35 | 1.089143 |
C18 | H34 | 1.088257 |
C19 | C20 | 1.528128 |
C19 | C21 | 1.515583 |
C19 | H37 | 1.089531 |
C20 | H41 | 1.089084 |
C20 | H40 | 1.089081 |
C20 | H42 | 1.088719 |
CPCM Dielectric | -0.07394572Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1389.73712932 | Eh |
Nuclear Repulsion | 2141.29343252 | Eh |
Electronic Energy | -3531.03056185 | Eh |
One Electron Energy | -6164.69005849 | Eh |
Two Electron Energy | 2633.65949665 | Eh |
Potential Energy | -2774.14806886 | Eh |
Kinetic Energy | 1384.41093954 | Eh |
Virial Ratio | 2.00384726 | |
Dispersion correction | -0.027036368 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 1.75304 | 0.38262 | 2.13566 |
y | -7.09311 | 7.28708 | 0.19397 |
z | 9.38894 | -7.64491 | 1.74403 |
μ [Debye] | 7.02582 |
Total Energy | -1389.73712932 | Eh |
CPCM Dielectric | -0.07394572 | Eh |
Nuclear Repulsion | 2141.29343252 | Eh |
Dispersion correction | -0.027036368 | Eh |