Title: | pyriminobac_methyl_Z_CONF71_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/246969 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H19N3O6 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C12 | 1.376594 |
O1 | C19 | 1.345599 |
O2 | C23 | 1.431662 |
O2 | C17 | 1.319277 |
O3 | C17 | 1.207290 |
O4 | C24 | 1.415587 |
O4 | N7 | 1.364912 |
O5 | C25 | 1.425178 |
O5 | C20 | 1.323816 |
O6 | C26 | 1.426024 |
O6 | C21 | 1.324040 |
N7 | C14 | 1.275499 |
N8 | C20 | 1.326873 |
N8 | C19 | 1.315164 |
N9 | C21 | 1.328842 |
N9 | C19 | 1.311720 |
C10 | C14 | 1.482346 |
C10 | C11 | 1.402083 |
C10 | C13 | 1.390561 |
C11 | C17 | 1.489563 |
C11 | C12 | 1.388803 |
C12 | C15 | 1.383554 |
C13 | C16 | 1.386812 |
C13 | H27 | 1.081001 |
C14 | C18 | 1.496478 |
C15 | C16 | 1.383128 |
C15 | H28 | 1.081889 |
C16 | H29 | 1.081440 |
C18 | H30 | 1.092085 |
C18 | H32 | 1.090873 |
C18 | H31 | 1.087473 |
C20 | C22 | 1.388805 |
C21 | C22 | 1.385572 |
C22 | H33 | 1.080256 |
C23 | H34 | 1.089588 |
C23 | H35 | 1.089462 |
C23 | H36 | 1.085658 |
C24 | H37 | 1.092304 |
C24 | H38 | 1.091979 |
C24 | H39 | 1.088357 |
C25 | H41 | 1.089667 |
C25 | H40 | 1.089663 |
C25 | H42 | 1.086599 |
C26 | H45 | 1.089873 |
C26 | H43 | 1.089401 |
C26 | H44 | 1.086724 |
CPCM Dielectric | -0.04126339Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1274.93419648 | Eh |
Nuclear Repulsion | 2387.86697489 | Eh |
Electronic Energy | -3662.80117137 | Eh |
One Electron Energy | -6488.09428145 | Eh |
Two Electron Energy | 2825.29311008 | Eh |
Potential Energy | -2544.66269943 | Eh |
Kinetic Energy | 1269.72850295 | Eh |
Virial Ratio | 2.00409985 | |
Dispersion correction | -0.021069162 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.59473 | 13.55510 | -1.03962 |
y | 1.40140 | -1.98674 | -0.58534 |
z | -1.68011 | 1.95628 | 0.27617 |
μ [Debye] | 3.11276 |
Total Energy | -1274.93419648 | Eh |
CPCM Dielectric | -0.04126339 | Eh |
Nuclear Repulsion | 2387.86697489 | Eh |
Dispersion correction | -0.021069162 | Eh |