Title: | cyclopyrimorate_CONF79_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293479 |
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 | 1.721599 |
O2 | C13 | 1.383483 |
O2 | C23 | 1.335756 |
O3 | C21 | 1.404034 |
O3 | C22 | 1.402722 |
O4 | C24 | 1.361824 |
O4 | C25 | 1.346091 |
O5 | C24 | 1.202592 |
N6 | C20 | 1.454832 |
N6 | C19 | 1.452119 |
N6 | C24 | 1.346480 |
N7 | N8 | 1.320122 |
N7 | C23 | 1.300953 |
N8 | C27 | 1.300713 |
C9 | C11 | 1.498882 |
C9 | C10 | 1.497328 |
C9 | C12 | 1.487368 |
C9 | H28 | 1.086647 |
C10 | C11 | 1.495712 |
C10 | H29 | 1.082666 |
C10 | H30 | 1.081812 |
C11 | H32 | 1.082532 |
C11 | H31 | 1.082243 |
C12 | C14 | 1.389684 |
C12 | C13 | 1.389576 |
C13 | C15 | 1.388063 |
C14 | C16 | 1.384913 |
C14 | H33 | 1.082510 |
C15 | C18 | 1.498504 |
C15 | C17 | 1.390171 |
C16 | C17 | 1.385265 |
C16 | H34 | 1.081824 |
C17 | H35 | 1.082957 |
C18 | H37 | 1.091494 |
C18 | H38 | 1.090310 |
C18 | H36 | 1.088785 |
C19 | C21 | 1.519498 |
C19 | H39 | 1.095726 |
C19 | H40 | 1.087583 |
C20 | C22 | 1.520428 |
C20 | H42 | 1.095933 |
C20 | H41 | 1.086390 |
C21 | H44 | 1.099997 |
C21 | H43 | 1.090866 |
C22 | H46 | 1.100145 |
C22 | H45 | 1.091059 |
C23 | C25 | 1.414697 |
C25 | C26 | 1.368279 |
C26 | C27 | 1.402364 |
C26 | H47 | 1.076798 |
Value | Units | |
---|---|---|
Total Energy | -1661.47575562 | Eh |
Nuclear Repulsion | 2681.45060871 | Eh |
Electronic Energy | -4342.92636433 | Eh |
One Electron Energy | -7602.54456460 | Eh |
Two Electron Energy | 3259.61820028 | Eh |
Potential Energy | -3317.32417316 | Eh |
Kinetic Energy | 1655.84841754 | Eh |
Virial Ratio | 2.00339846 | |
Dispersion correction | -0.024532373 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.76166 | -32.94532 | 1.81634 |
y | -1.85132 | 2.50407 | 0.65275 |
z | 6.53829 | -6.27956 | 0.25873 |
μ [Debye] | 4.94974 |
Total Energy | -1661.47575562 | Eh |
Nuclear Repulsion | 2681.45060871 | Eh |
Dispersion correction | -0.024532373 | Eh |