Title: | metsulfuron-methyl_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/234225 |
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 | 1.779278 |
S1 | N8 | 1.669758 |
S1 | O2 | 1.447997 |
S1 | O3 | 1.439725 |
O4 | C24 | 1.423476 |
O4 | C19 | 1.322224 |
O5 | C19 | 1.200540 |
O6 | C20 | 1.203223 |
O7 | C26 | 1.423582 |
O7 | C23 | 1.309539 |
N8 | C20 | 1.366996 |
N8 | H28 | 1.023936 |
N9 | C20 | 1.394083 |
N9 | C21 | 1.365949 |
N9 | H41 | 1.009716 |
N10 | C22 | 1.329682 |
N10 | C21 | 1.323958 |
N11 | C21 | 1.326834 |
N11 | C23 | 1.324340 |
N12 | C23 | 1.323640 |
N12 | C22 | 1.323575 |
C13 | C14 | 1.394271 |
C13 | C15 | 1.385163 |
C14 | C19 | 1.494647 |
C14 | C16 | 1.388280 |
C15 | C17 | 1.385922 |
C15 | H27 | 1.079929 |
C16 | C18 | 1.386780 |
C16 | H29 | 1.081571 |
C17 | C18 | 1.383910 |
C17 | H30 | 1.081207 |
C18 | H31 | 1.081593 |
C22 | C25 | 1.490756 |
C24 | H35 | 1.089897 |
C24 | H36 | 1.089850 |
C24 | H40 | 1.085954 |
C25 | H32 | 1.091809 |
C25 | H34 | 1.087595 |
C25 | H33 | 1.086565 |
C26 | H38 | 1.090637 |
C26 | H37 | 1.089828 |
C26 | H39 | 1.086304 |
Value | Units | |
---|---|---|
Total Energy | -1666.00870130 | Eh |
Nuclear Repulsion | 2685.71707021 | Eh |
Electronic Energy | -4351.72577150 | Eh |
One Electron Energy | -7621.59171384 | Eh |
Two Electron Energy | 3269.86594234 | Eh |
Potential Energy | -3326.17307801 | Eh |
Kinetic Energy | 1660.16437671 | Eh |
Virial Ratio | 2.00352033 | |
Dispersion correction | -0.022408586 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.77647 | 4.98142 | 0.20495 |
y | -8.79539 | 7.98574 | -0.80965 |
z | -8.15502 | 6.52070 | -1.63432 |
μ [Debye] | 4.66510 |
Total Energy | -1666.0087013 | Eh |
Nuclear Repulsion | 2685.71707021 | Eh |
Dispersion correction | -0.022408586 | Eh |