Title: | bialaphos_CONF3_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293320 |
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 | 1.810355 |
P1 | C16 | 1.789163 |
P1 | O2 | 1.608889 |
P1 | O3 | 1.516375 |
O2 | H39 | 0.976325 |
O4 | C14 | 1.229955 |
O5 | C17 | 1.221336 |
O6 | C21 | 1.303137 |
O6 | H43 | 1.022398 |
O7 | C21 | 1.218545 |
N8 | C15 | 1.454898 |
N8 | C14 | 1.334483 |
N8 | H28 | 1.012924 |
N9 | C12 | 1.449675 |
N9 | H32 | 1.012527 |
N9 | H33 | 1.012390 |
N10 | C19 | 1.452952 |
N10 | C17 | 1.345142 |
N10 | H38 | 1.015247 |
C11 | C12 | 1.534639 |
C11 | C13 | 1.527105 |
C11 | H23 | 1.093412 |
C11 | H22 | 1.090914 |
C12 | C14 | 1.526363 |
C12 | H24 | 1.097546 |
C13 | H25 | 1.094081 |
C13 | H26 | 1.092313 |
C15 | C17 | 1.534043 |
C15 | C18 | 1.523815 |
C15 | H27 | 1.089203 |
C16 | H30 | 1.090347 |
C16 | H29 | 1.090054 |
C16 | H31 | 1.089408 |
C18 | H34 | 1.090513 |
C18 | H35 | 1.090117 |
C18 | H36 | 1.087168 |
C19 | C21 | 1.523799 |
C19 | C20 | 1.516754 |
C19 | H37 | 1.089142 |
C20 | H41 | 1.090097 |
C20 | H42 | 1.090060 |
C20 | H40 | 1.089709 |
CPCM Dielectric | -0.05607731Eh |
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 | -1389.73453594 | Eh |
Nuclear Repulsion | 2147.76757207 | Eh |
Electronic Energy | -3537.50210801 | Eh |
One Electron Energy | -6177.34279004 | Eh |
Two Electron Energy | 2639.84068202 | Eh |
Potential Energy | -2774.17917909 | Eh |
Kinetic Energy | 1384.44464315 | Eh |
Virial Ratio | 2.00382095 | |
Dispersion correction | -0.026645332 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.85816 | 6.39241 | 0.53425 |
y | -9.89219 | 6.00313 | -3.88906 |
z | 5.54239 | -4.96060 | 0.58179 |
μ [Debye] | 10.08702 |
Total Energy | -1389.73453594 | Eh |
CPCM Dielectric | -0.05607731 | Eh |
Nuclear Repulsion | 2147.76757207 | Eh |
Dispersion correction | -0.026645332 | Eh |