Title: | eptc_CONF44_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/259319 |
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 | 1.816747 |
S1 | C8 | 1.790980 |
O2 | C8 | 1.219183 |
N3 | C4 | 1.459592 |
N3 | C5 | 1.454044 |
N3 | C8 | 1.344533 |
C4 | C6 | 1.524483 |
C4 | H14 | 1.092618 |
C4 | H13 | 1.091390 |
C5 | C7 | 1.523327 |
C5 | H16 | 1.092464 |
C5 | H15 | 1.090739 |
C6 | C9 | 1.521140 |
C6 | H17 | 1.092608 |
C6 | H18 | 1.091403 |
C7 | C10 | 1.519459 |
C7 | H19 | 1.093372 |
C7 | H20 | 1.093208 |
C9 | H21 | 1.091925 |
C9 | H23 | 1.091875 |
C9 | H22 | 1.090465 |
C10 | H25 | 1.091275 |
C10 | H26 | 1.090929 |
C10 | H24 | 1.090862 |
C11 | C12 | 1.517796 |
C11 | H27 | 1.089167 |
C11 | H28 | 1.089146 |
C12 | H30 | 1.090340 |
C12 | H29 | 1.090335 |
C12 | H31 | 1.090277 |
CPCM Dielectric | -0.01614226Eh |
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 | -882.67493860 | Eh |
Nuclear Repulsion | 871.80141710 | Eh |
Electronic Energy | -1754.47635570 | Eh |
One Electron Energy | -2937.67380286 | Eh |
Two Electron Energy | 1183.19744716 | Eh |
Potential Energy | -1762.31484566 | Eh |
Kinetic Energy | 879.63990706 | Eh |
Virial Ratio | 2.00345031 | |
Dispersion correction | -0.012576606 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 8.62711 | -7.90147 | 0.72564 |
y | -1.08879 | -0.04518 | -1.13397 |
z | -5.24864 | 5.32974 | 0.08111 |
μ [Debye] | 3.42815 |
Total Energy | -882.6749386 | Eh |
CPCM Dielectric | -0.01614226 | Eh |
Nuclear Repulsion | 871.8014171 | Eh |
Dispersion correction | -0.012576606 | Eh |