Title: | metsulfuron-methyl_CONF31_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/234201 |
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 | 1.781122 |
S1 | N8 | 1.669668 |
S1 | O2 | 1.446542 |
S1 | O3 | 1.439942 |
O4 | C24 | 1.423103 |
O4 | C19 | 1.323357 |
O5 | C19 | 1.200071 |
O6 | C20 | 1.203155 |
O7 | C26 | 1.419478 |
O7 | C23 | 1.312021 |
N8 | C20 | 1.365803 |
N8 | H28 | 1.028679 |
N9 | C20 | 1.396996 |
N9 | C21 | 1.364377 |
N9 | H41 | 1.009315 |
N10 | C22 | 1.333592 |
N10 | C21 | 1.321259 |
N11 | C21 | 1.328678 |
N11 | C23 | 1.319183 |
N12 | C23 | 1.330750 |
N12 | C22 | 1.316399 |
C13 | C14 | 1.395374 |
C13 | C15 | 1.384828 |
C14 | C19 | 1.495998 |
C14 | C16 | 1.388458 |
C15 | C17 | 1.386435 |
C15 | H27 | 1.080071 |
C16 | C18 | 1.387024 |
C16 | H29 | 1.081628 |
C17 | C18 | 1.383719 |
C17 | H30 | 1.081260 |
C18 | H31 | 1.081714 |
C22 | C25 | 1.488766 |
C24 | H35 | 1.090248 |
C24 | H40 | 1.089917 |
C24 | H36 | 1.086185 |
C25 | H32 | 1.090901 |
C25 | H33 | 1.090122 |
C25 | H34 | 1.085704 |
C26 | H39 | 1.090185 |
C26 | H38 | 1.090142 |
C26 | H37 | 1.086312 |
Value | Units | |
---|---|---|
Total Energy | -1666.00848867 | Eh |
Nuclear Repulsion | 2657.44591287 | Eh |
Electronic Energy | -4323.45440154 | Eh |
One Electron Energy | -7565.43029483 | Eh |
Two Electron Energy | 3241.97589329 | Eh |
Potential Energy | -3326.18127322 | Eh |
Kinetic Energy | 1660.17278455 | Eh |
Virial Ratio | 2.00351512 | |
Dispersion correction | -0.021341859 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.31906 | 4.98359 | -0.33547 |
y | -10.00631 | 9.20578 | -0.80054 |
z | -7.95172 | 6.06277 | -1.88895 |
μ [Debye] | 5.28396 |
Total Energy | -1666.00848867 | Eh |
Nuclear Repulsion | 2657.44591287 | Eh |
Dispersion correction | -0.021341859 | Eh |