Title: | pyriminobac_methyl_E_CONF84_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/247141 |
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 | 1.376822 |
O1 | C19 | 1.345778 |
O2 | C23 | 1.431036 |
O2 | C17 | 1.320201 |
O3 | C17 | 1.207100 |
O4 | C24 | 1.415877 |
O4 | N7 | 1.366285 |
O5 | C25 | 1.425065 |
O5 | C20 | 1.324441 |
O6 | C26 | 1.425220 |
O6 | C21 | 1.324137 |
N7 | C14 | 1.275163 |
N8 | C20 | 1.328994 |
N8 | C19 | 1.311654 |
N9 | C21 | 1.326493 |
N9 | C19 | 1.315185 |
C10 | C14 | 1.482786 |
C10 | C11 | 1.401893 |
C10 | C13 | 1.390471 |
C11 | C17 | 1.488253 |
C11 | C12 | 1.389870 |
C12 | C15 | 1.382878 |
C13 | C16 | 1.386745 |
C13 | H27 | 1.081048 |
C14 | C18 | 1.496647 |
C15 | C16 | 1.383452 |
C15 | H28 | 1.081804 |
C16 | H29 | 1.081349 |
C18 | H32 | 1.092109 |
C18 | H30 | 1.090678 |
C18 | H31 | 1.087407 |
C20 | C22 | 1.385583 |
C21 | C22 | 1.388549 |
C22 | H33 | 1.080136 |
C23 | H34 | 1.089541 |
C23 | H36 | 1.089439 |
C23 | H35 | 1.085628 |
C24 | H39 | 1.092078 |
C24 | H37 | 1.091963 |
C24 | H38 | 1.088095 |
C25 | H41 | 1.089800 |
C25 | H40 | 1.089599 |
C25 | H42 | 1.086709 |
C26 | H44 | 1.089702 |
C26 | H43 | 1.089573 |
C26 | H45 | 1.086633 |
CPCM Dielectric | -0.04128568Eh |
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 | -1274.93438769 | Eh |
Nuclear Repulsion | 2394.15896537 | Eh |
Electronic Energy | -3669.09335305 | Eh |
One Electron Energy | -6500.76572224 | Eh |
Two Electron Energy | 2831.67236919 | Eh |
Potential Energy | -2544.66469660 | Eh |
Kinetic Energy | 1269.73030891 | Eh |
Virial Ratio | 2.00409857 | |
Dispersion correction | -0.021154653 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.42801 | 12.23804 | -1.18997 |
y | -0.74876 | 0.46614 | -0.28262 |
z | 6.29663 | -6.55567 | -0.25904 |
μ [Debye] | 3.17777 |
Total Energy | -1274.93438769 | Eh |
CPCM Dielectric | -0.04128568 | Eh |
Nuclear Repulsion | 2394.15896537 | Eh |
Dispersion correction | -0.021154653 | Eh |