Title: | ethoxisulfuron_CONF1248_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225425 |
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 | 1.653583 |
S1 | O2 | 1.631117 |
S1 | O4 | 1.439255 |
S1 | O5 | 1.424763 |
O2 | C13 | 1.378464 |
O3 | C19 | 1.417876 |
O3 | C14 | 1.341764 |
O6 | C26 | 1.422457 |
O6 | C23 | 1.317080 |
O7 | C27 | 1.418645 |
O7 | C24 | 1.321608 |
O8 | C20 | 1.196784 |
N9 | C20 | 1.382579 |
N9 | H34 | 1.028516 |
N10 | C20 | 1.394995 |
N10 | C21 | 1.373902 |
N10 | H35 | 1.008957 |
N11 | C23 | 1.329142 |
N11 | C21 | 1.323716 |
N12 | C24 | 1.324598 |
N12 | C21 | 1.323130 |
C13 | C14 | 1.400135 |
C13 | C15 | 1.382631 |
C14 | C16 | 1.392264 |
C15 | C17 | 1.386828 |
C15 | H28 | 1.081132 |
C16 | C18 | 1.387336 |
C16 | H29 | 1.081408 |
C17 | C18 | 1.384707 |
C17 | H30 | 1.080901 |
C18 | H31 | 1.081767 |
C19 | C22 | 1.515460 |
C19 | H33 | 1.095762 |
C19 | H32 | 1.089399 |
C22 | H36 | 1.090405 |
C22 | H38 | 1.089694 |
C22 | H37 | 1.089221 |
C23 | C25 | 1.386565 |
C24 | C25 | 1.389844 |
C25 | H39 | 1.079004 |
C26 | H42 | 1.090648 |
C26 | H41 | 1.089935 |
C26 | H40 | 1.086250 |
C27 | H44 | 1.090529 |
C27 | H43 | 1.090239 |
C27 | H45 | 1.086695 |
Value | Units | |
---|---|---|
Total Energy | -1726.36550502 | Eh |
Nuclear Repulsion | 3037.06864796 | Eh |
Electronic Energy | -4763.43415298 | Eh |
One Electron Energy | -8405.15682509 | Eh |
Two Electron Energy | 3641.72267210 | Eh |
Potential Energy | -3446.52197939 | Eh |
Kinetic Energy | 1720.15647437 | Eh |
Virial Ratio | 2.00360957 | |
Dispersion correction | -0.030724766 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.70495 | 11.94751 | -2.75744 |
y | -12.46355 | 11.49438 | -0.96917 |
z | 14.31682 | -12.73808 | 1.57874 |
μ [Debye] | 8.44367 |
Total Energy | -1726.36550502 | Eh |
Nuclear Repulsion | 3037.06864796 | Eh |
Dispersion correction | -0.030724766 | Eh |