Title: | pefurazoate_CONF71_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/211128 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H23N3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C15 | 1.430009 |
O1 | C11 | 1.327155 |
O2 | C14 | 1.352245 |
O2 | C22 | 1.342185 |
O3 | C11 | 1.197167 |
O4 | C12 | 1.204246 |
N5 | C8 | 1.464274 |
N5 | C10 | 1.463909 |
N5 | C12 | 1.366894 |
N6 | C12 | 1.413238 |
N6 | C19 | 1.378754 |
N6 | C20 | 1.364488 |
N7 | C23 | 1.369003 |
N7 | C20 | 1.295201 |
C8 | C11 | 1.532801 |
C8 | C9 | 1.522838 |
C8 | H26 | 1.092609 |
C9 | C13 | 1.521366 |
C9 | H28 | 1.090674 |
C9 | H27 | 1.090344 |
C10 | C14 | 1.489688 |
C10 | H30 | 1.090160 |
C10 | H29 | 1.087499 |
C13 | H33 | 1.091731 |
C13 | H31 | 1.090582 |
C13 | H32 | 1.089342 |
C14 | C17 | 1.356412 |
C15 | C16 | 1.514786 |
C15 | H34 | 1.092411 |
C15 | H35 | 1.091494 |
C16 | C18 | 1.530326 |
C16 | H36 | 1.093647 |
C16 | H37 | 1.093004 |
C17 | C21 | 1.424854 |
C17 | H38 | 1.076939 |
C18 | C24 | 1.495359 |
C18 | H39 | 1.093771 |
C18 | H40 | 1.093581 |
C19 | C23 | 1.359073 |
C19 | H41 | 1.076232 |
C20 | H42 | 1.077972 |
C21 | C22 | 1.353482 |
C21 | H43 | 1.077157 |
C22 | H44 | 1.076919 |
C23 | H45 | 1.078013 |
C24 | C25 | 1.326058 |
C24 | H46 | 1.086252 |
C25 | H48 | 1.083721 |
C25 | H47 | 1.081413 |
Value | Units | |
---|---|---|
Total Energy | -1164.99700492 | Eh |
Nuclear Repulsion | 2401.07867089 | Eh |
Electronic Energy | -3566.07567580 | Eh |
One Electron Energy | -6358.47204233 | Eh |
Two Electron Energy | 2792.39636652 | Eh |
Potential Energy | -2325.08432746 | Eh |
Kinetic Energy | 1160.08732254 | Eh |
Virial Ratio | 2.00423217 | |
Dispersion correction | -0.030471143 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.84388 | -6.79475 | -0.95087 |
y | -6.96079 | 7.20285 | 0.24206 |
z | 8.67550 | -8.05861 | 0.61689 |
μ [Debye] | 2.94596 |
Total Energy | -1164.99700492 | Eh |
Nuclear Repulsion | 2401.07867089 | Eh |
Dispersion correction | -0.030471143 | Eh |