Title: | bialaphos_CONF72_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293311 |
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 | 1.815454 |
P1 | C16 | 1.796281 |
P1 | O2 | 1.602932 |
P1 | O3 | 1.509583 |
O2 | H39 | 0.994550 |
O4 | C14 | 1.226964 |
O5 | C17 | 1.232862 |
O6 | C21 | 1.322021 |
O6 | H43 | 0.970045 |
O7 | C21 | 1.204504 |
N8 | C15 | 1.440324 |
N8 | C14 | 1.340299 |
N8 | H28 | 1.021413 |
N9 | C12 | 1.448808 |
N9 | H32 | 1.014066 |
N9 | H33 | 1.013235 |
N10 | C19 | 1.442235 |
N10 | C17 | 1.329701 |
N10 | H38 | 1.010102 |
C11 | C12 | 1.548888 |
C11 | C13 | 1.528246 |
C11 | H23 | 1.092961 |
C11 | H22 | 1.091174 |
C12 | C14 | 1.526232 |
C12 | H24 | 1.093232 |
C13 | H26 | 1.093750 |
C13 | H25 | 1.093502 |
C15 | C17 | 1.526049 |
C15 | C18 | 1.523134 |
C15 | H27 | 1.093850 |
C16 | H31 | 1.090500 |
C16 | H30 | 1.090041 |
C16 | H29 | 1.089388 |
C18 | H36 | 1.090188 |
C18 | H35 | 1.089978 |
C18 | H34 | 1.089112 |
C19 | C20 | 1.529839 |
C19 | C21 | 1.513820 |
C19 | H37 | 1.092219 |
C20 | H42 | 1.090459 |
C20 | H41 | 1.089375 |
C20 | H40 | 1.088619 |
CPCM Dielectric | -0.05385499Eh |
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 | -1389.73550729 | Eh |
Nuclear Repulsion | 2074.10097786 | Eh |
Electronic Energy | -3463.83648515 | Eh |
One Electron Energy | -6030.66349358 | Eh |
Two Electron Energy | 2566.82700843 | Eh |
Potential Energy | -2774.18059124 | Eh |
Kinetic Energy | 1384.44508395 | Eh |
Virial Ratio | 2.00382133 | |
Dispersion correction | -0.024977620 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.88879 | -3.87772 | 0.01107 |
y | -6.76242 | 7.87158 | 1.10916 |
z | -3.41962 | 2.82382 | -0.59580 |
μ [Debye] | 3.20038 |
Total Energy | -1389.73550729 | Eh |
CPCM Dielectric | -0.05385499 | Eh |
Nuclear Repulsion | 2074.10097786 | Eh |
Dispersion correction | -0.024977620 | Eh |