Title: | thiazopyr_CONF20_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279274 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H17F5N2O2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C21 | 1.815929 |
S1 | C19 | 1.774760 |
F2 | C23 | 1.334985 |
F3 | C23 | 1.325753 |
F4 | C23 | 1.335029 |
F5 | C25 | 1.356089 |
F6 | C25 | 1.352158 |
O7 | C26 | 1.424272 |
O7 | C24 | 1.322211 |
O8 | C24 | 1.197695 |
N9 | C16 | 1.317306 |
N9 | C20 | 1.315849 |
N10 | C22 | 1.444039 |
N10 | C19 | 1.258463 |
C11 | C12 | 1.540289 |
C11 | C13 | 1.504729 |
C11 | H28 | 1.091286 |
C11 | H27 | 1.089974 |
C12 | C17 | 1.524947 |
C12 | C18 | 1.523259 |
C12 | H29 | 1.093299 |
C13 | C14 | 1.405654 |
C13 | C15 | 1.395302 |
C14 | C19 | 1.481188 |
C14 | C16 | 1.391857 |
C15 | C24 | 1.500639 |
C15 | C20 | 1.391779 |
C16 | C23 | 1.518118 |
C17 | H31 | 1.092220 |
C17 | H30 | 1.091553 |
C17 | H32 | 1.090504 |
C18 | H35 | 1.090893 |
C18 | H33 | 1.090539 |
C18 | H34 | 1.089291 |
C20 | C25 | 1.506891 |
C21 | C22 | 1.536832 |
C21 | H37 | 1.090181 |
C21 | H36 | 1.088284 |
C22 | H39 | 1.095782 |
C22 | H38 | 1.090321 |
C25 | H40 | 1.091516 |
C26 | H41 | 1.089941 |
C26 | H43 | 1.089671 |
C26 | H42 | 1.085810 |
Value | Units | |
---|---|---|
Total Energy | -1777.49891444 | Eh |
Nuclear Repulsion | 2829.78790859 | Eh |
Electronic Energy | -4607.28682302 | Eh |
One Electron Energy | -8075.52565806 | Eh |
Two Electron Energy | 3468.23883504 | Eh |
Potential Energy | -3549.17850131 | Eh |
Kinetic Energy | 1771.67958687 | Eh |
Virial Ratio | 2.00328464 | |
Dispersion correction | -0.025156814 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.23278 | 0.76284 | 0.53006 |
y | -46.50921 | 45.28180 | -1.22741 |
z | -6.07487 | 5.43272 | -0.64215 |
μ [Debye] | 3.76998 |
Total Energy | -1777.49891444 | Eh |
Nuclear Repulsion | 2829.78790859 | Eh |
Dispersion correction | -0.025156814 | Eh |