Title: | foramsulfuron_CONF168_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/224908 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H20N6O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C15 | 1.772909 |
S1 | N9 | 1.661204 |
S1 | O3 | 1.450706 |
S1 | O2 | 1.446264 |
O4 | C20 | 1.223754 |
O5 | C24 | 1.211626 |
O6 | C26 | 1.213044 |
O7 | C30 | 1.424642 |
O7 | C27 | 1.320585 |
O8 | C31 | 1.425834 |
O8 | C28 | 1.319676 |
N9 | C24 | 1.369343 |
N9 | H51 | 1.029667 |
N10 | C23 | 1.446985 |
N10 | C22 | 1.446616 |
N10 | C20 | 1.339824 |
N11 | C18 | 1.391825 |
N11 | C26 | 1.352501 |
N11 | H35 | 1.009841 |
N12 | C25 | 1.378249 |
N12 | C24 | 1.374790 |
N12 | H42 | 1.011585 |
N13 | C27 | 1.324886 |
N13 | C25 | 1.320278 |
N14 | C28 | 1.328946 |
N14 | C25 | 1.321167 |
C15 | C16 | 1.392335 |
C15 | C17 | 1.381095 |
C16 | C20 | 1.503117 |
C16 | C19 | 1.386910 |
C17 | C18 | 1.394441 |
C17 | H32 | 1.081842 |
C18 | C21 | 1.393924 |
C19 | C21 | 1.385495 |
C19 | H33 | 1.082329 |
C21 | H34 | 1.077391 |
C22 | H36 | 1.091886 |
C22 | H37 | 1.090188 |
C22 | H38 | 1.085212 |
C23 | H40 | 1.093052 |
C23 | H41 | 1.089328 |
C23 | H39 | 1.085861 |
C26 | H43 | 1.098007 |
C27 | C29 | 1.390215 |
C28 | C29 | 1.384942 |
C29 | H44 | 1.080203 |
C30 | H45 | 1.090192 |
C30 | H47 | 1.090095 |
C30 | H46 | 1.086933 |
C31 | H50 | 1.090821 |
C31 | H49 | 1.089770 |
C31 | H48 | 1.087087 |
CPCM Dielectric | -0.05272607Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1913.37627865 | Eh |
Nuclear Repulsion | 3506.54101053 | Eh |
Electronic Energy | -5419.91728919 | Eh |
One Electron Energy | -9596.36017975 | Eh |
Two Electron Energy | 4176.44289056 | Eh |
Potential Energy | -3819.78067823 | Eh |
Kinetic Energy | 1906.40439957 | Eh |
Virial Ratio | 2.00365708 | |
Dispersion correction | -0.030676633 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 4.79732 | -4.36116 | 0.43616 |
y | 7.43955 | -7.14913 | 0.29042 |
z | 13.62365 | -12.75268 | 0.87097 |
μ [Debye] | 2.58361 |
Total Energy | -1913.37627865 | Eh |
CPCM Dielectric | -0.05272607 | Eh |
Nuclear Repulsion | 3506.54101053 | Eh |
Dispersion correction | -0.030676633 | Eh |