Title: | naftifine_CONF209_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255213 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H21N |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C6 | 1.458770 |
N1 | C2 | 1.458536 |
N1 | C8 | 1.449387 |
C2 | C3 | 1.509233 |
C2 | H23 | 1.097116 |
C2 | H24 | 1.092224 |
C3 | C4 | 1.426188 |
C3 | C7 | 1.373944 |
C4 | C5 | 1.424584 |
C4 | C9 | 1.418699 |
C5 | C12 | 1.415587 |
C5 | C10 | 1.412487 |
C6 | C13 | 1.500852 |
C6 | H26 | 1.094279 |
C6 | H25 | 1.093223 |
C7 | C11 | 1.405991 |
C7 | H27 | 1.083387 |
C8 | H29 | 1.098133 |
C8 | H28 | 1.090836 |
C8 | H30 | 1.090375 |
C9 | C14 | 1.368122 |
C9 | H31 | 1.081063 |
C10 | C11 | 1.366450 |
C10 | H32 | 1.083305 |
C11 | H33 | 1.082154 |
C12 | C15 | 1.366086 |
C12 | H34 | 1.083394 |
C13 | C16 | 1.334472 |
C13 | H35 | 1.086471 |
C14 | C15 | 1.409335 |
C14 | H36 | 1.082145 |
C15 | H37 | 1.082063 |
C16 | C17 | 1.466163 |
C16 | H38 | 1.087800 |
C17 | C19 | 1.398938 |
C17 | C18 | 1.397258 |
C18 | C20 | 1.387415 |
C18 | H39 | 1.083696 |
C19 | C21 | 1.385048 |
C19 | H40 | 1.082765 |
C20 | C22 | 1.387357 |
C20 | H41 | 1.082368 |
C21 | C22 | 1.391022 |
C21 | H42 | 1.082394 |
C22 | H43 | 1.082084 |
CPCM Dielectric | -0.02340209Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -867.67093311 | Eh |
Nuclear Repulsion | 1578.63640948 | Eh |
Electronic Energy | -2446.30734259 | Eh |
One Electron Energy | -4307.37406813 | Eh |
Two Electron Energy | 1861.06672554 | Eh |
Potential Energy | -1731.29237300 | Eh |
Kinetic Energy | 863.62143989 | Eh |
Virial Ratio | 2.00468897 | |
Dispersion correction | -0.018254208 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.25669 | -2.98120 | 0.27548 |
y | -5.03008 | 5.04464 | 0.01456 |
z | -0.46514 | 0.80240 | 0.33726 |
μ [Debye] | 1.10750 |
Total Energy | -867.67093311 | Eh |
CPCM Dielectric | -0.02340209 | Eh |
Nuclear Repulsion | 1578.63640948 | Eh |
Dispersion correction | -0.018254208 | Eh |