Title: | methiozolin_CONF99_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266185 |
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 | 1.727080 |
S1 | C18 | 1.702719 |
F2 | C19 | 1.342700 |
F3 | C20 | 1.341724 |
O4 | C7 | 1.452674 |
O4 | N6 | 1.369784 |
O5 | C14 | 1.413233 |
O5 | C9 | 1.410793 |
N6 | C10 | 1.278202 |
C7 | C8 | 1.527811 |
C7 | C9 | 1.523717 |
C7 | C11 | 1.514243 |
C8 | C10 | 1.494068 |
C8 | H24 | 1.094333 |
C8 | H25 | 1.090319 |
C9 | H27 | 1.096603 |
C9 | H26 | 1.095144 |
C10 | C12 | 1.444709 |
C11 | H29 | 1.090714 |
C11 | H28 | 1.090562 |
C11 | H30 | 1.089925 |
C12 | C13 | 1.376985 |
C13 | C17 | 1.492824 |
C13 | C16 | 1.420151 |
C14 | C15 | 1.505415 |
C14 | H32 | 1.092447 |
C14 | H31 | 1.091585 |
C15 | C20 | 1.388306 |
C15 | C19 | 1.387636 |
C16 | C18 | 1.361990 |
C16 | H33 | 1.081308 |
C17 | H36 | 1.090822 |
C17 | H34 | 1.089761 |
C17 | H35 | 1.088981 |
C18 | H37 | 1.079454 |
C19 | C21 | 1.380878 |
C20 | C22 | 1.378608 |
C21 | C23 | 1.386290 |
C21 | H38 | 1.081502 |
C22 | C23 | 1.386221 |
C22 | H39 | 1.081535 |
C23 | H40 | 1.081059 |
CPCM Dielectric | -0.03662231Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1461.18168385 | Eh |
Nuclear Repulsion | 2278.25345829 | Eh |
Electronic Energy | -3739.43514214 | Eh |
One Electron Energy | -6535.29240988 | Eh |
Two Electron Energy | 2795.85726774 | Eh |
Potential Energy | -2917.34235990 | Eh |
Kinetic Energy | 1456.16067605 | Eh |
Virial Ratio | 2.00344811 | |
Dispersion correction | -0.026494928 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.51805 | -2.26327 | 0.25478 |
y | 8.30726 | -8.74011 | -0.43286 |
z | 3.73986 | -6.38106 | -2.64120 |
μ [Debye] | 6.83371 |
Total Energy | -1461.18168385 | Eh |
CPCM Dielectric | -0.03662231 | Eh |
Nuclear Repulsion | 2278.25345829 | Eh |
Dispersion correction | -0.026494928 | Eh |