Title: | bialaphos_CONF54_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293314 |
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 | 1.805255 |
P1 | C16 | 1.801903 |
P1 | O2 | 1.604742 |
P1 | O3 | 1.507526 |
O2 | H39 | 0.984056 |
O4 | C14 | 1.224239 |
O5 | C17 | 1.225511 |
O6 | C21 | 1.316194 |
O6 | H43 | 0.970985 |
O7 | C21 | 1.211830 |
N8 | C15 | 1.441688 |
N8 | C14 | 1.344599 |
N8 | H28 | 1.008685 |
N9 | C12 | 1.460523 |
N9 | H32 | 1.014128 |
N9 | H33 | 1.013370 |
N10 | C19 | 1.439713 |
N10 | C17 | 1.339408 |
N10 | H38 | 1.021164 |
C11 | C13 | 1.528902 |
C11 | C12 | 1.527508 |
C11 | H23 | 1.091578 |
C11 | H22 | 1.091535 |
C12 | C14 | 1.530590 |
C12 | H24 | 1.093297 |
C13 | H26 | 1.094101 |
C13 | H25 | 1.093105 |
C15 | C17 | 1.525998 |
C15 | C18 | 1.525125 |
C15 | H27 | 1.091814 |
C16 | H29 | 1.091067 |
C16 | H31 | 1.090363 |
C16 | H30 | 1.089780 |
C18 | H36 | 1.091414 |
C18 | H35 | 1.090034 |
C18 | H34 | 1.088654 |
C19 | C20 | 1.526098 |
C19 | C21 | 1.516534 |
C19 | H37 | 1.091577 |
C20 | H40 | 1.089366 |
C20 | H42 | 1.088959 |
C20 | H41 | 1.088632 |
CPCM Dielectric | -0.06322941Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1389.73340674 | Eh |
Nuclear Repulsion | 2160.30507934 | Eh |
Electronic Energy | -3550.03848609 | Eh |
One Electron Energy | -6203.67598638 | Eh |
Two Electron Energy | 2653.63750029 | Eh |
Potential Energy | -2774.17112181 | Eh |
Kinetic Energy | 1384.43771506 | Eh |
Virial Ratio | 2.00382516 | |
Dispersion correction | -0.027002439 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 1.38344 | 0.08816 | 1.47160 |
y | -5.70637 | 6.23730 | 0.53093 |
z | 10.98396 | -8.40616 | 2.57780 |
μ [Debye] | 7.66450 |
Total Energy | -1389.73340674 | Eh |
CPCM Dielectric | -0.06322941 | Eh |
Nuclear Repulsion | 2160.30507934 | Eh |
Dispersion correction | -0.027002439 | Eh |