Title: | bialaphos_CONF149_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293328 |
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 | 1.816054 |
P1 | C16 | 1.796472 |
P1 | O2 | 1.602565 |
P1 | O3 | 1.509121 |
O2 | H39 | 0.994509 |
O4 | C14 | 1.226433 |
O5 | C17 | 1.231737 |
O6 | C21 | 1.322100 |
O6 | H43 | 0.970827 |
O7 | C21 | 1.205038 |
N8 | C15 | 1.439015 |
N8 | C14 | 1.340418 |
N8 | H28 | 1.020617 |
N9 | C12 | 1.448358 |
N9 | H32 | 1.013997 |
N9 | H33 | 1.013345 |
N10 | C19 | 1.441515 |
N10 | C17 | 1.331350 |
N10 | H38 | 1.010554 |
C11 | C12 | 1.549325 |
C11 | C13 | 1.527640 |
C11 | H23 | 1.093188 |
C11 | H22 | 1.091435 |
C12 | C14 | 1.524983 |
C12 | H24 | 1.092759 |
C13 | H26 | 1.093932 |
C13 | H25 | 1.093564 |
C15 | C17 | 1.525422 |
C15 | C18 | 1.523489 |
C15 | H27 | 1.093613 |
C16 | H31 | 1.090526 |
C16 | H30 | 1.090021 |
C16 | H29 | 1.089538 |
C18 | H34 | 1.090419 |
C18 | H36 | 1.089844 |
C18 | H35 | 1.089474 |
C19 | C20 | 1.522676 |
C19 | C21 | 1.521826 |
C19 | H37 | 1.093310 |
C20 | H40 | 1.090870 |
C20 | H42 | 1.088869 |
C20 | H41 | 1.087945 |
CPCM Dielectric | -0.05834930Eh |
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 | -1389.73426524 | Eh |
Nuclear Repulsion | 2076.39425356 | Eh |
Electronic Energy | -3466.12851880 | Eh |
One Electron Energy | -6034.97184613 | Eh |
Two Electron Energy | 2568.84332734 | Eh |
Potential Energy | -2774.17907346 | Eh |
Kinetic Energy | 1384.44480822 | Eh |
Virial Ratio | 2.00382063 | |
Dispersion correction | -0.024775839 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.31938 | -0.56340 | -0.24402 |
y | -6.88175 | 7.31953 | 0.43778 |
z | -1.08866 | 1.89711 | 0.80845 |
μ [Debye] | 2.41777 |
Total Energy | -1389.73426524 | Eh |
CPCM Dielectric | -0.0583493 | Eh |
Nuclear Repulsion | 2076.39425356 | Eh |
Dispersion correction | -0.024775839 | Eh |