Title: | cyclopyrimorate_CONF16_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293521 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H20ClN3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C27 | 1.720695 |
O2 | C13 | 1.384843 |
O2 | C23 | 1.331200 |
O3 | C21 | 1.405215 |
O3 | C22 | 1.402226 |
O4 | C24 | 1.372568 |
O4 | C25 | 1.353775 |
O5 | C24 | 1.200944 |
N6 | C20 | 1.452204 |
N6 | C19 | 1.451895 |
N6 | C24 | 1.343675 |
N7 | N8 | 1.318626 |
N7 | C23 | 1.304367 |
N8 | C27 | 1.301649 |
C9 | C11 | 1.498624 |
C9 | C10 | 1.497486 |
C9 | C12 | 1.487256 |
C9 | H28 | 1.086681 |
C10 | C11 | 1.495976 |
C10 | H29 | 1.082651 |
C10 | H30 | 1.081782 |
C11 | H32 | 1.082609 |
C11 | H31 | 1.082483 |
C12 | C14 | 1.389488 |
C12 | C13 | 1.389095 |
C13 | C15 | 1.388190 |
C14 | C16 | 1.384874 |
C14 | H33 | 1.082539 |
C15 | C18 | 1.498343 |
C15 | C17 | 1.390774 |
C16 | C17 | 1.385464 |
C16 | H34 | 1.081848 |
C17 | H35 | 1.082901 |
C18 | H36 | 1.091643 |
C18 | H37 | 1.089106 |
C18 | H38 | 1.088739 |
C19 | C21 | 1.519123 |
C19 | H39 | 1.095176 |
C19 | H40 | 1.087398 |
C20 | C22 | 1.521263 |
C20 | H42 | 1.095373 |
C20 | H41 | 1.086275 |
C21 | H44 | 1.099914 |
C21 | H43 | 1.090887 |
C22 | H46 | 1.100443 |
C22 | H45 | 1.091175 |
C23 | C25 | 1.408779 |
C25 | C26 | 1.361249 |
C26 | C27 | 1.400027 |
C26 | H47 | 1.080698 |
Value | Units | |
---|---|---|
Total Energy | -1661.47631934 | Eh |
Nuclear Repulsion | 2742.71484006 | Eh |
Electronic Energy | -4404.19115941 | Eh |
One Electron Energy | -7725.33979605 | Eh |
Two Electron Energy | 3321.14863664 | Eh |
Potential Energy | -3317.33861791 | Eh |
Kinetic Energy | 1655.86229857 | Eh |
Virial Ratio | 2.00339039 | |
Dispersion correction | -0.026203465 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 36.56381 | -35.12333 | 1.44048 |
y | -0.17044 | 1.30879 | 1.13835 |
z | 3.57390 | -4.07986 | -0.50596 |
μ [Debye] | 4.84065 |
Total Energy | -1661.47631934 | Eh |
Nuclear Repulsion | 2742.71484006 | Eh |
Dispersion correction | -0.026203465 | Eh |