Title: | pyridate_CONF180_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292858 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H23ClN2O2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C25 | 1.719490 |
S2 | C13 | 1.821173 |
S2 | C15 | 1.743046 |
O3 | C16 | 1.364974 |
O3 | C15 | 1.357061 |
O4 | C15 | 1.193810 |
N5 | C17 | 1.322285 |
N5 | N6 | 1.311576 |
N6 | C25 | 1.308648 |
C7 | C8 | 1.529145 |
C7 | C9 | 1.528117 |
C7 | H26 | 1.094884 |
C7 | H27 | 1.094327 |
C8 | C10 | 1.524380 |
C8 | H29 | 1.094925 |
C8 | H28 | 1.094615 |
C9 | C11 | 1.528208 |
C9 | H31 | 1.093160 |
C9 | H30 | 1.093119 |
C10 | C12 | 1.523165 |
C10 | H33 | 1.096039 |
C10 | H32 | 1.094353 |
C11 | C13 | 1.518979 |
C11 | H34 | 1.093906 |
C11 | H35 | 1.089604 |
C12 | C14 | 1.521536 |
C12 | H36 | 1.095656 |
C12 | H37 | 1.094513 |
C13 | H38 | 1.092117 |
C13 | H39 | 1.090148 |
C14 | H42 | 1.092464 |
C14 | H40 | 1.092045 |
C14 | H41 | 1.091676 |
C16 | C17 | 1.404864 |
C16 | C21 | 1.366740 |
C17 | C18 | 1.474809 |
C18 | C19 | 1.393916 |
C18 | C20 | 1.393819 |
C19 | C22 | 1.385521 |
C19 | H43 | 1.082450 |
C20 | C23 | 1.387142 |
C20 | H44 | 1.082651 |
C21 | C25 | 1.389963 |
C21 | H45 | 1.081426 |
C22 | C24 | 1.388758 |
C22 | H46 | 1.082238 |
C23 | C24 | 1.387514 |
C23 | H47 | 1.082142 |
C24 | H48 | 1.082393 |
CPCM Dielectric | -0.02469876Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1856.32995068 | Eh |
Nuclear Repulsion | 2562.40983939 | Eh |
Electronic Energy | -4418.73979007 | Eh |
One Electron Energy | -7636.78148850 | Eh |
Two Electron Energy | 3218.04169843 | Eh |
Potential Energy | -3706.93809407 | Eh |
Kinetic Energy | 1850.60814339 | Eh |
Virial Ratio | 2.00309185 | |
Dispersion correction | -0.027648802 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 44.76024 | -41.71820 | 3.04204 |
y | -3.28961 | 3.81994 | 0.53033 |
z | 17.26341 | -17.29845 | -0.03504 |
μ [Debye] | 7.84938 |
Total Energy | -1856.32995068 | Eh |
CPCM Dielectric | -0.02469876 | Eh |
Nuclear Repulsion | 2562.40983939 | Eh |
Dispersion correction | -0.027648802 | Eh |