Title: | Dimpropyridaz_CONF3_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348947 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H23N5O |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C16 | 1.212860 |
N2 | N3 | 1.334428 |
N2 | C7 | 1.454985 |
N2 | C10 | 1.344577 |
N3 | C14 | 1.308428 |
N4 | C16 | 1.388104 |
N4 | C17 | 1.463337 |
N4 | C18 | 1.394231 |
N5 | C21 | 1.314849 |
N5 | N6 | 1.313717 |
N6 | C22 | 1.319057 |
C7 | H23 | 1.093681 |
C7 | C9 | 1.522981 |
C7 | C8 | 1.537070 |
C8 | C11 | 1.526361 |
C8 | H24 | 1.094685 |
C8 | C12 | 1.526047 |
C9 | H26 | 1.089240 |
C9 | H25 | 1.088299 |
C9 | H27 | 1.089765 |
C10 | C15 | 1.486729 |
C10 | C13 | 1.386936 |
C11 | H29 | 1.090089 |
C11 | H28 | 1.089591 |
C11 | H30 | 1.092977 |
C12 | H33 | 1.089900 |
C12 | H31 | 1.093672 |
C12 | H32 | 1.090285 |
C13 | C14 | 1.411135 |
C13 | C16 | 1.466573 |
C14 | H34 | 1.079047 |
C15 | H36 | 1.085276 |
C15 | H37 | 1.091215 |
C15 | H35 | 1.091140 |
C17 | H39 | 1.089621 |
C17 | H38 | 1.089599 |
C17 | C19 | 1.519894 |
C18 | C21 | 1.402937 |
C18 | C20 | 1.380097 |
C19 | H40 | 1.090614 |
C19 | H41 | 1.090103 |
C19 | H42 | 1.088679 |
C20 | H43 | 1.081850 |
C20 | C22 | 1.389655 |
C21 | H44 | 1.082749 |
C22 | H45 | 1.083056 |
Value | Units | |
---|---|---|
Total Energy | -972.58988401 | Eh |
Nuclear Repulsion | 1880.69346863 | Eh |
Electronic Energy | -2853.28335263 | Eh |
One Electron Energy | -5055.12836411 | Eh |
Two Electron Energy | 2201.84501147 | Eh |
Potential Energy | -1940.93642425 | Eh |
Kinetic Energy | 968.34654025 | Eh |
Virial Ratio | 2.00438205 | |
Dispersion correction | -0.024052878 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.86614 | 19.79991 | -0.06623 |
y | -5.66358 | 4.71102 | -0.95256 |
z | 0.37270 | -0.63610 | -0.26340 |
μ [Debye] | 2.51770 |
Total Energy | -972.58988401 | Eh |
Final Single Point Energy | -972.61393688 | |
Nuclear Repulsion | 1880.69346863 | Eh |
Dispersion correction | -0.024052878 | Eh |