Title: | methiozolin_CONF88_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266348 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H17F2NO2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C12 | 1.728446 |
S1 | C18 | 1.704632 |
F2 | C19 | 1.342542 |
F3 | C20 | 1.340638 |
O4 | C7 | 1.450567 |
O4 | N6 | 1.367163 |
O5 | C14 | 1.410663 |
O5 | C9 | 1.409517 |
N6 | C10 | 1.276245 |
C7 | C8 | 1.527478 |
C7 | C9 | 1.523658 |
C7 | C11 | 1.514270 |
C8 | C10 | 1.495629 |
C8 | H24 | 1.094855 |
C8 | H25 | 1.090309 |
C9 | H27 | 1.097464 |
C9 | H26 | 1.095321 |
C10 | C12 | 1.444656 |
C11 | H28 | 1.091023 |
C11 | H30 | 1.090676 |
C11 | H29 | 1.090091 |
C12 | C13 | 1.376565 |
C13 | C17 | 1.492880 |
C13 | C16 | 1.421159 |
C14 | C15 | 1.506114 |
C14 | H31 | 1.092177 |
C14 | H32 | 1.091196 |
C15 | C20 | 1.389867 |
C15 | C19 | 1.387024 |
C16 | C18 | 1.361414 |
C16 | H33 | 1.081669 |
C17 | H35 | 1.091226 |
C17 | H36 | 1.089582 |
C17 | H34 | 1.089228 |
C18 | H37 | 1.079909 |
C19 | C21 | 1.381949 |
C20 | C22 | 1.378405 |
C21 | C23 | 1.385993 |
C21 | H38 | 1.081896 |
C22 | C23 | 1.386581 |
C22 | H39 | 1.081814 |
C23 | H40 | 1.081464 |
CPCM Dielectric | -0.02920868Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1461.19031037 | Eh |
Nuclear Repulsion | 2268.30068056 | Eh |
Electronic Energy | -3729.49099093 | Eh |
One Electron Energy | -6515.17342086 | Eh |
Two Electron Energy | 2785.68242993 | Eh |
Potential Energy | -2917.34631520 | Eh |
Kinetic Energy | 1456.15600482 | Eh |
Virial Ratio | 2.00345726 | |
Dispersion correction | -0.025894442 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 1.76286 | -1.94541 | -0.18255 |
y | 8.26563 | -8.91603 | -0.65040 |
z | 3.22121 | -5.69496 | -2.47375 |
μ [Debye] | 6.51801 |
Total Energy | -1461.19031037 | Eh |
CPCM Dielectric | -0.02920868 | Eh |
Nuclear Repulsion | 2268.30068056 | Eh |
Dispersion correction | -0.025894442 | Eh |