Title: | azimsulfuron_CONF35_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/226922 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H16N10O5S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C17 | 1.762048 |
S1 | N8 | 1.662671 |
S1 | O2 | 1.441825 |
S1 | O3 | 1.439893 |
O4 | C22 | 1.206720 |
O5 | C28 | 1.418082 |
O5 | C25 | 1.322210 |
O6 | C29 | 1.423427 |
O6 | C26 | 1.317291 |
N7 | C21 | 1.450977 |
N7 | C17 | 1.350503 |
N7 | N9 | 1.320374 |
N8 | C22 | 1.369262 |
N8 | H31 | 1.025741 |
N9 | C19 | 1.315562 |
N10 | C20 | 1.320608 |
N10 | N12 | 1.307385 |
N11 | C20 | 1.345619 |
N11 | N14 | 1.288131 |
N12 | C24 | 1.440692 |
N12 | N14 | 1.303935 |
N13 | C22 | 1.384242 |
N13 | C23 | 1.377120 |
N13 | H45 | 1.008830 |
N15 | C25 | 1.324527 |
N15 | C23 | 1.322062 |
N16 | C26 | 1.328942 |
N16 | C23 | 1.320864 |
C17 | C18 | 1.385263 |
C18 | C20 | 1.444112 |
C18 | C19 | 1.400614 |
C19 | H30 | 1.078075 |
C21 | H33 | 1.086215 |
C21 | H32 | 1.085276 |
C21 | H34 | 1.084499 |
C24 | H37 | 1.087377 |
C24 | H35 | 1.087210 |
C24 | H36 | 1.084975 |
C25 | C27 | 1.389339 |
C26 | C27 | 1.386672 |
C27 | H38 | 1.078987 |
C28 | H40 | 1.090451 |
C28 | H39 | 1.090376 |
C28 | H41 | 1.086820 |
C29 | H43 | 1.090786 |
C29 | H42 | 1.089118 |
C29 | H44 | 1.086360 |
Value | Units | |
---|---|---|
Total Energy | -1826.96511382 | Eh |
Nuclear Repulsion | 3207.73515805 | Eh |
Electronic Energy | -5034.70027186 | Eh |
One Electron Energy | -8880.20344849 | Eh |
Two Electron Energy | 3845.50317662 | Eh |
Potential Energy | -3647.58928847 | Eh |
Kinetic Energy | 1820.62417466 | Eh |
Virial Ratio | 2.00348284 | |
Dispersion correction | -0.025485736 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 9.52292 | -7.87830 | 1.64461 |
y | -6.57563 | 4.75392 | -1.82171 |
z | -2.24739 | 2.04757 | -0.19982 |
μ [Debye] | 6.25886 |
Total Energy | -1826.96511382 | Eh |
Nuclear Repulsion | 3207.73515805 | Eh |
Dispersion correction | -0.025485736 | Eh |