Title: | ethoxisulfuron_CONF1290_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225402 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H18N4O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N9 | 1.654000 |
S1 | O2 | 1.630552 |
S1 | O4 | 1.439033 |
S1 | O5 | 1.424629 |
O2 | C13 | 1.378632 |
O3 | C19 | 1.418047 |
O3 | C14 | 1.341136 |
O6 | C26 | 1.422302 |
O6 | C23 | 1.316927 |
O7 | C27 | 1.418846 |
O7 | C24 | 1.321393 |
O8 | C20 | 1.196866 |
N9 | C20 | 1.381531 |
N9 | H34 | 1.027376 |
N10 | C20 | 1.394654 |
N10 | C21 | 1.374332 |
N10 | H35 | 1.009060 |
N11 | C23 | 1.329540 |
N11 | C21 | 1.323546 |
N12 | C24 | 1.324643 |
N12 | C21 | 1.323016 |
C13 | C14 | 1.400722 |
C13 | C15 | 1.382357 |
C14 | C16 | 1.392595 |
C15 | C17 | 1.387261 |
C15 | H28 | 1.081081 |
C16 | C18 | 1.387826 |
C16 | H29 | 1.081099 |
C17 | C18 | 1.384018 |
C17 | H30 | 1.080911 |
C18 | H31 | 1.081696 |
C19 | C22 | 1.509711 |
C19 | H32 | 1.096634 |
C19 | H33 | 1.095954 |
C22 | H38 | 1.089841 |
C22 | H37 | 1.088746 |
C22 | H36 | 1.088051 |
C23 | C25 | 1.386879 |
C24 | C25 | 1.389754 |
C25 | H39 | 1.079032 |
C26 | H42 | 1.090670 |
C26 | H41 | 1.089840 |
C26 | H40 | 1.086197 |
C27 | H43 | 1.090554 |
C27 | H45 | 1.090252 |
C27 | H44 | 1.086658 |
Value | Units | |
---|---|---|
Total Energy | -1726.36685096 | Eh |
Nuclear Repulsion | 3045.00992891 | Eh |
Electronic Energy | -4771.37677987 | Eh |
One Electron Energy | -8420.96296318 | Eh |
Two Electron Energy | 3649.58618331 | Eh |
Potential Energy | -3446.52257165 | Eh |
Kinetic Energy | 1720.15572068 | Eh |
Virial Ratio | 2.00361080 | |
Dispersion correction | -0.031275776 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.77310 | 13.87401 | -2.89909 |
y | -1.49253 | 1.86929 | 0.37676 |
z | 15.19386 | -13.72177 | 1.47209 |
μ [Debye] | 8.31977 |
Total Energy | -1726.36685096 | Eh |
Nuclear Repulsion | 3045.00992891 | Eh |
Dispersion correction | -0.031275776 | Eh |