Title: | bialaphos_CONF2_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293322 |
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 | 1.809242 |
P1 | C16 | 1.789763 |
P1 | O2 | 1.608522 |
P1 | O3 | 1.517195 |
O2 | H39 | 0.980937 |
O4 | C14 | 1.225135 |
O5 | C17 | 1.224946 |
O6 | C21 | 1.302048 |
O6 | H43 | 1.017812 |
O7 | C21 | 1.218051 |
N8 | C15 | 1.450023 |
N8 | C14 | 1.338976 |
N8 | H28 | 1.010059 |
N9 | C12 | 1.450350 |
N9 | H33 | 1.013690 |
N9 | H32 | 1.011398 |
N10 | C19 | 1.449858 |
N10 | C17 | 1.338158 |
N10 | H38 | 1.008811 |
C11 | C12 | 1.536932 |
C11 | C13 | 1.533219 |
C11 | H23 | 1.091928 |
C11 | H22 | 1.090548 |
C12 | C14 | 1.529293 |
C12 | H24 | 1.094751 |
C13 | H25 | 1.094686 |
C13 | H26 | 1.092822 |
C15 | C17 | 1.533868 |
C15 | C18 | 1.520323 |
C15 | H27 | 1.092724 |
C16 | H29 | 1.090190 |
C16 | H30 | 1.090116 |
C16 | H31 | 1.089798 |
C18 | H36 | 1.090910 |
C18 | H34 | 1.089702 |
C18 | H35 | 1.088614 |
C19 | C21 | 1.527316 |
C19 | C20 | 1.521108 |
C19 | H37 | 1.091533 |
C20 | H41 | 1.090304 |
C20 | H40 | 1.089962 |
C20 | H42 | 1.089473 |
CPCM Dielectric | -0.06066121Eh |
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 | -1389.73538053 | Eh |
Nuclear Repulsion | 2164.20482496 | Eh |
Electronic Energy | -3553.94020549 | Eh |
One Electron Energy | -6212.19542685 | Eh |
Two Electron Energy | 2658.25522135 | Eh |
Potential Energy | -2774.16058925 | Eh |
Kinetic Energy | 1384.42520872 | Eh |
Virial Ratio | 2.00383565 | |
Dispersion correction | -0.026844765 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.09824 | 6.10605 | -0.99219 |
y | -6.92841 | 4.48295 | -2.44546 |
z | 2.84141 | -3.14963 | -0.30822 |
μ [Debye] | 6.75358 |
Total Energy | -1389.73538053 | Eh |
CPCM Dielectric | -0.06066121 | Eh |
Nuclear Repulsion | 2164.20482496 | Eh |
Dispersion correction | -0.026844765 | Eh |