Title: | thifensulfuron_CONF24_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/223441 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C12H13N5O6S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C14 | 1.774314 |
S1 | N9 | 1.667027 |
S1 | O3 | 1.442261 |
S1 | O4 | 1.440239 |
S2 | C15 | 1.713696 |
S2 | C17 | 1.700671 |
O5 | C24 | 1.422832 |
O5 | C19 | 1.328765 |
O6 | C18 | 1.202691 |
O7 | C19 | 1.200093 |
O8 | C25 | 1.424815 |
O8 | C22 | 1.308594 |
N9 | C18 | 1.367463 |
N9 | H27 | 1.023785 |
N10 | C18 | 1.394630 |
N10 | C20 | 1.366194 |
N10 | H38 | 1.009727 |
N11 | C21 | 1.330173 |
N11 | C20 | 1.323389 |
N12 | C20 | 1.326929 |
N12 | C22 | 1.324326 |
N13 | C22 | 1.324412 |
N13 | C21 | 1.323235 |
C14 | C16 | 1.411773 |
C14 | C15 | 1.373341 |
C15 | C19 | 1.469640 |
C16 | C17 | 1.361793 |
C16 | H26 | 1.078089 |
C17 | H28 | 1.078521 |
C21 | C23 | 1.490720 |
C23 | H29 | 1.091745 |
C23 | H30 | 1.087942 |
C23 | H31 | 1.086323 |
C24 | H34 | 1.090350 |
C24 | H33 | 1.089868 |
C24 | H32 | 1.086136 |
C25 | H35 | 1.090436 |
C25 | H36 | 1.089321 |
C25 | H37 | 1.086056 |
Value | Units | |
---|---|---|
Total Energy | -1986.77572019 | Eh |
Nuclear Repulsion | 2723.26474299 | Eh |
Electronic Energy | -4710.04046318 | Eh |
One Electron Energy | -8143.41774852 | Eh |
Two Electron Energy | 3433.37728534 | Eh |
Potential Energy | -3967.42516170 | Eh |
Kinetic Energy | 1980.64944152 | Eh |
Virial Ratio | 2.00309307 | |
Dispersion correction | -0.020540178 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.28338 | -15.10058 | 0.18280 |
y | 6.47225 | -4.47943 | 1.99282 |
z | 4.83564 | -4.34765 | 0.48799 |
μ [Debye] | 5.23565 |
Total Energy | -1986.77572019 | Eh |
Nuclear Repulsion | 2723.26474299 | Eh |
Dispersion correction | -0.020540178 | Eh |