Title: | metsulfuron-methyl_CONF30_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/234202 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H15N5O6S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C13 | 1.779834 |
S1 | N8 | 1.673652 |
S1 | O3 | 1.446210 |
S1 | O2 | 1.439245 |
O4 | C24 | 1.423501 |
O4 | C19 | 1.322311 |
O5 | C19 | 1.200009 |
O6 | C20 | 1.203223 |
O7 | C26 | 1.419574 |
O7 | C23 | 1.312359 |
N8 | C20 | 1.366879 |
N8 | H28 | 1.028102 |
N9 | C20 | 1.396573 |
N9 | C21 | 1.364591 |
N9 | H41 | 1.009397 |
N10 | C22 | 1.334065 |
N10 | C21 | 1.320773 |
N11 | C21 | 1.329003 |
N11 | C23 | 1.319201 |
N12 | C23 | 1.330720 |
N12 | C22 | 1.316683 |
C13 | C14 | 1.394297 |
C13 | C15 | 1.384985 |
C14 | C19 | 1.496628 |
C14 | C16 | 1.388312 |
C15 | C17 | 1.385996 |
C15 | H27 | 1.080052 |
C16 | C18 | 1.386759 |
C16 | H29 | 1.081667 |
C17 | C18 | 1.383971 |
C17 | H30 | 1.081294 |
C18 | H31 | 1.081698 |
C22 | C25 | 1.488897 |
C24 | H40 | 1.090107 |
C24 | H35 | 1.089499 |
C24 | H36 | 1.085894 |
C25 | H34 | 1.090898 |
C25 | H33 | 1.089882 |
C25 | H32 | 1.085764 |
C26 | H38 | 1.090198 |
C26 | H37 | 1.090165 |
C26 | H39 | 1.086310 |
Value | Units | |
---|---|---|
Total Energy | -1666.00846305 | Eh |
Nuclear Repulsion | 2660.48908437 | Eh |
Electronic Energy | -4326.49754742 | Eh |
One Electron Energy | -7571.47900436 | Eh |
Two Electron Energy | 3244.98145694 | Eh |
Potential Energy | -3326.17639122 | Eh |
Kinetic Energy | 1660.16792817 | Eh |
Virial Ratio | 2.00351804 | |
Dispersion correction | -0.021483797 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.65155 | 4.63329 | -0.01826 |
y | -12.88239 | 10.86097 | -2.02141 |
z | -2.53888 | 3.00071 | 0.46183 |
μ [Debye] | 5.27062 |
Total Energy | -1666.00846305 | Eh |
Nuclear Repulsion | 2660.48908437 | Eh |
Dispersion correction | -0.021483797 | Eh |