Title: | cinidon-ethyl_CONF27_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289869 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H17Cl2NO4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C21 | 1.726917 |
Cl2 | C23 | 1.717697 |
O3 | C14 | 1.198173 |
O4 | C15 | 1.198453 |
O5 | C25 | 1.431183 |
O5 | C24 | 1.328060 |
O6 | C24 | 1.197167 |
N7 | C16 | 1.408946 |
N7 | C14 | 1.399942 |
N7 | C15 | 1.399009 |
C8 | C10 | 1.530113 |
C8 | C9 | 1.529077 |
C8 | H32 | 1.093905 |
C8 | H31 | 1.090883 |
C9 | C11 | 1.530331 |
C9 | H34 | 1.093779 |
C9 | H33 | 1.090890 |
C10 | C12 | 1.484242 |
C10 | H28 | 1.094853 |
C10 | H27 | 1.092174 |
C11 | C13 | 1.484280 |
C11 | H30 | 1.094938 |
C11 | H29 | 1.092206 |
C12 | C14 | 1.486087 |
C12 | C13 | 1.331299 |
C13 | C15 | 1.486894 |
C16 | C18 | 1.390132 |
C16 | C17 | 1.386570 |
C17 | C19 | 1.392532 |
C17 | H35 | 1.079245 |
C18 | C20 | 1.382390 |
C18 | H36 | 1.079901 |
C19 | C22 | 1.463898 |
C19 | C21 | 1.394219 |
C20 | C21 | 1.383624 |
C20 | H37 | 1.080716 |
C22 | C23 | 1.333834 |
C22 | H38 | 1.083162 |
C23 | C24 | 1.493275 |
C25 | C26 | 1.509732 |
C25 | H39 | 1.092329 |
C25 | H40 | 1.092116 |
C26 | H41 | 1.089673 |
C26 | H42 | 1.089613 |
C26 | H43 | 1.089579 |
Value | Units | |
---|---|---|
Total Energy | -2010.46064615 | Eh |
Nuclear Repulsion | 2528.93861071 | Eh |
Electronic Energy | -4539.39925686 | Eh |
One Electron Energy | -7784.16732920 | Eh |
Two Electron Energy | 3244.76807234 | Eh |
Potential Energy | -4015.10720444 | Eh |
Kinetic Energy | 2004.64655829 | Eh |
Virial Ratio | 2.00290031 | |
Dispersion correction | -0.020631247 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.92789 | -18.60615 | 1.32173 |
y | -11.53257 | 11.68776 | 0.15518 |
z | 15.56227 | -14.45734 | 1.10492 |
μ [Debye] | 4.39658 |
Total Energy | -2010.46064615 | Eh |
Nuclear Repulsion | 2528.93861071 | Eh |
Dispersion correction | -0.020631247 | Eh |