Title: | propyrisulfuron_CONF51_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/224277 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H18ClN7O5S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.698339 |
S2 | C15 | 1.742999 |
S2 | N11 | 1.673467 |
S2 | O4 | 1.444019 |
S2 | O3 | 1.434377 |
O5 | C24 | 1.206059 |
O6 | C29 | 1.422005 |
O6 | C26 | 1.319006 |
O7 | C30 | 1.418737 |
O7 | C27 | 1.320849 |
N8 | C18 | 1.374312 |
N8 | C15 | 1.369825 |
N8 | N9 | 1.321472 |
N9 | C16 | 1.301417 |
N10 | C22 | 1.326670 |
N10 | C18 | 1.323713 |
N11 | C24 | 1.365374 |
N11 | H48 | 1.024993 |
N12 | C24 | 1.388845 |
N12 | C25 | 1.374972 |
N12 | H40 | 1.008798 |
N13 | C26 | 1.328761 |
N13 | C25 | 1.323187 |
N14 | C27 | 1.324577 |
N14 | C25 | 1.321739 |
C15 | C22 | 1.384085 |
C16 | C17 | 1.497260 |
C16 | C20 | 1.423286 |
C17 | C19 | 1.533374 |
C17 | H32 | 1.093172 |
C17 | H31 | 1.090856 |
C18 | C21 | 1.403157 |
C19 | C23 | 1.521410 |
C19 | H33 | 1.094354 |
C19 | H34 | 1.092621 |
C20 | C21 | 1.358911 |
C20 | H35 | 1.081420 |
C21 | H36 | 1.080371 |
C23 | H37 | 1.090580 |
C23 | H38 | 1.090160 |
C23 | H39 | 1.089005 |
C26 | C28 | 1.385140 |
C27 | C28 | 1.390740 |
C28 | H41 | 1.078968 |
C29 | H44 | 1.090909 |
C29 | H43 | 1.090863 |
C29 | H42 | 1.086266 |
C30 | H46 | 1.090327 |
C30 | H47 | 1.090271 |
C30 | H45 | 1.086691 |
Value | Units | |
---|---|---|
Total Energy | -2238.46804073 | Eh |
Nuclear Repulsion | 3480.22204497 | Eh |
Electronic Energy | -5718.69008570 | Eh |
One Electron Energy | -9992.37301707 | Eh |
Two Electron Energy | 4273.68293138 | Eh |
Potential Energy | -4469.95140582 | Eh |
Kinetic Energy | 2231.48336509 | Eh |
Virial Ratio | 2.00313006 | |
Dispersion correction | -0.026873331 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 16.51048 | -15.52379 | 0.98669 |
y | 23.15521 | -22.01706 | 1.13816 |
z | -7.66853 | 8.60764 | 0.93911 |
μ [Debye] | 4.51189 |
Total Energy | -2238.46804073 | Eh |
Nuclear Repulsion | 3480.22204497 | Eh |
Dispersion correction | -0.026873331 | Eh |