Title: | terbinafine_CONF120_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/252653 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H25N |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C2 | 1.454805 |
N1 | C7 | 1.450624 |
N1 | C10 | 1.445493 |
C2 | C3 | 1.504970 |
C2 | H23 | 1.104521 |
C2 | H24 | 1.094299 |
C3 | C4 | 1.424207 |
C3 | C8 | 1.370706 |
C4 | C5 | 1.419941 |
C4 | C9 | 1.414077 |
C5 | C11 | 1.413534 |
C5 | C13 | 1.413331 |
C6 | C16 | 1.534420 |
C6 | C14 | 1.533489 |
C6 | C15 | 1.533473 |
C6 | C20 | 1.464057 |
C7 | C17 | 1.504165 |
C7 | H26 | 1.103250 |
C7 | H25 | 1.094567 |
C8 | C12 | 1.407849 |
C8 | H27 | 1.083616 |
C9 | C18 | 1.367252 |
C9 | H28 | 1.079510 |
C10 | H29 | 1.102137 |
C10 | H31 | 1.090359 |
C10 | H30 | 1.088772 |
C11 | C12 | 1.364021 |
C11 | H32 | 1.083327 |
C12 | H33 | 1.082002 |
C13 | C19 | 1.366167 |
C13 | H34 | 1.083443 |
C14 | H37 | 1.091681 |
C14 | H35 | 1.090012 |
C14 | H36 | 1.089971 |
C15 | H39 | 1.091772 |
C15 | H40 | 1.090033 |
C15 | H38 | 1.090009 |
C16 | H43 | 1.091800 |
C16 | H42 | 1.089977 |
C16 | H41 | 1.089837 |
C17 | C21 | 1.335528 |
C17 | H44 | 1.084328 |
C18 | C19 | 1.407391 |
C18 | H45 | 1.082195 |
C19 | H46 | 1.082055 |
C20 | C22 | 1.205572 |
C21 | C22 | 1.418870 |
C21 | H47 | 1.086929 |
Value | Units | |
---|---|---|
Total Energy | -870.02165506 | Eh |
Nuclear Repulsion | 1654.97795513 | Eh |
Electronic Energy | -2524.99961019 | Eh |
One Electron Energy | -4461.81244851 | Eh |
Two Electron Energy | 1936.81283831 | Eh |
Potential Energy | -1735.90715594 | Eh |
Kinetic Energy | 865.88550089 | Eh |
Virial Ratio | 2.00477679 | |
Dispersion correction | -0.020860846 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.43994 | -15.50490 | -0.06496 |
y | -14.02732 | 13.83460 | -0.19272 |
z | -7.41605 | 7.25179 | -0.16426 |
μ [Debye] | 0.66448 |
Total Energy | -870.02165506 | Eh |
Nuclear Repulsion | 1654.97795513 | Eh |
Dispersion correction | -0.020860846 | Eh |