Title: | ethaboxam_CONF239_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/274601 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H16N4OS2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C9 | 1.739695 |
S1 | C12 | 1.727284 |
S2 | C14 | 1.720860 |
S2 | C21 | 1.712108 |
O3 | C13 | 1.215031 |
N4 | C11 | 1.437587 |
N4 | C13 | 1.372717 |
N4 | H25 | 1.006201 |
N5 | C8 | 1.352655 |
N5 | C12 | 1.307205 |
N6 | C16 | 1.442866 |
N6 | C12 | 1.341516 |
N6 | H29 | 1.006783 |
N7 | C20 | 1.148944 |
C8 | C10 | 1.503289 |
C8 | C9 | 1.374204 |
C9 | C13 | 1.457039 |
C10 | C15 | 1.522156 |
C10 | H23 | 1.096878 |
C10 | H22 | 1.092242 |
C11 | C14 | 1.503188 |
C11 | C20 | 1.470755 |
C11 | H24 | 1.094498 |
C14 | C17 | 1.359894 |
C15 | H26 | 1.089664 |
C15 | H27 | 1.088871 |
C15 | H28 | 1.087324 |
C16 | C18 | 1.515834 |
C16 | H30 | 1.096334 |
C16 | H31 | 1.094557 |
C17 | C19 | 1.421344 |
C17 | H32 | 1.080916 |
C18 | H35 | 1.090827 |
C18 | H34 | 1.089692 |
C18 | H33 | 1.088438 |
C19 | C21 | 1.358333 |
C19 | H36 | 1.079719 |
C21 | H37 | 1.078298 |
Value | Units | |
---|---|---|
Total Energy | -1633.82833473 | Eh |
Nuclear Repulsion | 1870.30935550 | Eh |
Electronic Energy | -3504.13769024 | Eh |
One Electron Energy | -5954.26620517 | Eh |
Two Electron Energy | 2450.12851493 | Eh |
Potential Energy | -3262.76289065 | Eh |
Kinetic Energy | 1628.93455592 | Eh |
Virial Ratio | 2.00300428 | |
Dispersion correction | -0.016106938 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -20.64418 | 19.22241 | -1.42177 |
y | 0.32944 | -1.04007 | -0.71063 |
z | 12.19912 | -10.71962 | 1.47950 |
μ [Debye] | 5.51947 |
Total Energy | -1633.82833473 | Eh |
Nuclear Repulsion | 1870.3093555 | Eh |
Dispersion correction | -0.016106938 | Eh |