Title: | eptc_CONF4_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/259323 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H19NOS |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C11 | 1.813788 |
S1 | C8 | 1.795334 |
O2 | C8 | 1.218189 |
N3 | C5 | 1.459223 |
N3 | C4 | 1.454134 |
N3 | C8 | 1.345237 |
C4 | C6 | 1.525028 |
C4 | H14 | 1.092604 |
C4 | H13 | 1.090840 |
C5 | C7 | 1.524766 |
C5 | H16 | 1.091952 |
C5 | H15 | 1.088718 |
C6 | C9 | 1.519708 |
C6 | H17 | 1.093609 |
C6 | H18 | 1.093142 |
C7 | C10 | 1.520513 |
C7 | H19 | 1.093797 |
C7 | H20 | 1.093641 |
C9 | H21 | 1.091225 |
C9 | H22 | 1.091198 |
C9 | H23 | 1.090903 |
C10 | H26 | 1.091753 |
C10 | H25 | 1.091191 |
C10 | H24 | 1.091158 |
C11 | C12 | 1.514788 |
C11 | H28 | 1.091488 |
C11 | H27 | 1.089325 |
C12 | H30 | 1.091938 |
C12 | H31 | 1.089934 |
C12 | H29 | 1.088854 |
CPCM Dielectric | -0.01560406Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
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 | -882.67493209 | Eh |
Nuclear Repulsion | 887.29449798 | Eh |
Electronic Energy | -1769.96943007 | Eh |
One Electron Energy | -2968.77955009 | Eh |
Two Electron Energy | 1198.81012003 | Eh |
Potential Energy | -1762.31439405 | Eh |
Kinetic Energy | 879.63946196 | Eh |
Virial Ratio | 2.00345081 | |
Dispersion correction | -0.013362848 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.52235 | -4.43408 | 1.08827 |
y | -3.84280 | 4.18437 | 0.34158 |
z | -2.06654 | 1.26724 | -0.79930 |
μ [Debye] | 3.54020 |
Total Energy | -882.67493209 | Eh |
CPCM Dielectric | -0.01560406 | Eh |
Nuclear Repulsion | 887.29449798 | Eh |
Dispersion correction | -0.013362848 | Eh |