Title: | bialaphos_CONF72_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293284 |
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 | 1.813885 |
P1 | C16 | 1.794607 |
P1 | O2 | 1.604516 |
P1 | O3 | 1.512494 |
O2 | H39 | 0.995358 |
O4 | C14 | 1.229944 |
O5 | C17 | 1.235336 |
O6 | C21 | 1.322988 |
O6 | H43 | 0.970352 |
O7 | C21 | 1.206626 |
N8 | C15 | 1.442269 |
N8 | C14 | 1.339287 |
N8 | H28 | 1.020503 |
N9 | C12 | 1.449700 |
N9 | H32 | 1.014187 |
N9 | H33 | 1.013493 |
N10 | C19 | 1.443475 |
N10 | C17 | 1.328786 |
N10 | H38 | 1.010405 |
C11 | C12 | 1.547392 |
C11 | C13 | 1.527738 |
C11 | H23 | 1.092789 |
C11 | H22 | 1.090873 |
C12 | C14 | 1.523905 |
C12 | H24 | 1.092443 |
C13 | H26 | 1.093490 |
C13 | H25 | 1.093150 |
C15 | C17 | 1.524795 |
C15 | C18 | 1.522989 |
C15 | H27 | 1.093092 |
C16 | H31 | 1.090099 |
C16 | H30 | 1.089690 |
C16 | H29 | 1.089041 |
C18 | H36 | 1.089989 |
C18 | H35 | 1.089474 |
C18 | H34 | 1.088438 |
C19 | C20 | 1.529426 |
C19 | C21 | 1.513159 |
C19 | H37 | 1.092261 |
C20 | H42 | 1.090016 |
C20 | H41 | 1.089084 |
C20 | H40 | 1.088212 |
CPCM Dielectric | -0.06690125Eh |
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 | -1389.73749725 | Eh |
Nuclear Repulsion | 2074.04090092 | Eh |
Electronic Energy | -3463.77839817 | Eh |
One Electron Energy | -6030.63496523 | Eh |
Two Electron Energy | 2566.85656706 | Eh |
Potential Energy | -2774.16811301 | Eh |
Kinetic Energy | 1384.43061577 | Eh |
Virial Ratio | 2.00383326 | |
Dispersion correction | -0.025028083 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.96043 | -3.92071 | 0.03972 |
y | -6.69039 | 7.85507 | 1.16467 |
z | -3.41891 | 2.77417 | -0.64474 |
μ [Debye] | 3.38520 |
Total Energy | -1389.73749725 | Eh |
CPCM Dielectric | -0.06690125 | Eh |
Nuclear Repulsion | 2074.04090092 | Eh |
Dispersion correction | -0.025028083 | Eh |