Title: | metsulfuron-methyl_CONF10_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/234224 |
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 | 1.781794 |
S1 | N8 | 1.668674 |
S1 | O3 | 1.447088 |
S1 | O2 | 1.440239 |
O4 | C24 | 1.423201 |
O4 | C19 | 1.323735 |
O5 | C19 | 1.200469 |
O6 | C20 | 1.203260 |
O7 | C26 | 1.423655 |
O7 | C23 | 1.309747 |
N8 | C20 | 1.366144 |
N8 | H28 | 1.023557 |
N9 | C20 | 1.394298 |
N9 | C21 | 1.365904 |
N9 | H41 | 1.009675 |
N10 | C22 | 1.330256 |
N10 | C21 | 1.323290 |
N11 | C21 | 1.327066 |
N11 | C23 | 1.323717 |
N12 | C23 | 1.324266 |
N12 | C22 | 1.323559 |
C13 | C14 | 1.395858 |
C13 | C15 | 1.384915 |
C14 | C19 | 1.494026 |
C14 | C16 | 1.389231 |
C15 | C17 | 1.386104 |
C15 | H27 | 1.079844 |
C16 | C18 | 1.386747 |
C16 | H29 | 1.081359 |
C17 | C18 | 1.383419 |
C17 | H30 | 1.081250 |
C18 | H31 | 1.081610 |
C22 | C25 | 1.490996 |
C24 | H35 | 1.090177 |
C24 | H36 | 1.089984 |
C24 | H40 | 1.086061 |
C25 | H33 | 1.091693 |
C25 | H32 | 1.088139 |
C25 | H34 | 1.086228 |
C26 | H37 | 1.090625 |
C26 | H38 | 1.090081 |
C26 | H39 | 1.086327 |
Value | Units | |
---|---|---|
Total Energy | -1666.00868814 | Eh |
Nuclear Repulsion | 2683.46637628 | Eh |
Electronic Energy | -4349.47506442 | Eh |
One Electron Energy | -7617.14405861 | Eh |
Two Electron Energy | 3267.66899419 | Eh |
Potential Energy | -3326.16923720 | Eh |
Kinetic Energy | 1660.16054906 | Eh |
Virial Ratio | 2.00352263 | |
Dispersion correction | -0.022242338 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.20309 | 4.53497 | 0.33188 |
y | -7.37341 | 6.81280 | -0.56061 |
z | 10.17314 | -8.34238 | 1.83077 |
μ [Debye] | 4.93930 |
Total Energy | -1666.00868814 | Eh |
Nuclear Repulsion | 2683.46637628 | Eh |
Dispersion correction | -0.022242338 | Eh |