Title: | butralin_CONF15_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279691 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H21N3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | N6 | 1.209450 |
O2 | N7 | 1.209226 |
O3 | N6 | 1.217631 |
O4 | N7 | 1.209634 |
N5 | C13 | 1.466202 |
N5 | C14 | 1.346857 |
N5 | H34 | 1.009924 |
N6 | C17 | 1.440261 |
N7 | C18 | 1.451517 |
C8 | C12 | 1.533374 |
C8 | C10 | 1.533068 |
C8 | C11 | 1.526972 |
C8 | C9 | 1.523726 |
C9 | C16 | 1.387967 |
C9 | C15 | 1.383882 |
C10 | H25 | 1.092097 |
C10 | H24 | 1.091661 |
C10 | H23 | 1.091652 |
C11 | H28 | 1.091993 |
C11 | H26 | 1.091845 |
C11 | H27 | 1.091077 |
C12 | H31 | 1.091862 |
C12 | H30 | 1.091597 |
C12 | H29 | 1.091181 |
C13 | C19 | 1.530436 |
C13 | C20 | 1.518962 |
C13 | H22 | 1.089176 |
C14 | C17 | 1.425789 |
C14 | C18 | 1.415602 |
C15 | C17 | 1.388520 |
C15 | H32 | 1.081293 |
C16 | C18 | 1.383230 |
C16 | H33 | 1.081085 |
C19 | C21 | 1.519627 |
C19 | H36 | 1.094911 |
C19 | H35 | 1.093563 |
C20 | H38 | 1.092184 |
C20 | H37 | 1.090197 |
C20 | H39 | 1.089074 |
C21 | H40 | 1.092072 |
C21 | H41 | 1.090823 |
C21 | H42 | 1.090819 |
CPCM Dielectric | -0.02383897Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1011.22651331 | Eh |
Nuclear Repulsion | 1828.40574630 | Eh |
Electronic Energy | -2839.63225961 | Eh |
One Electron Energy | -5007.59828193 | Eh |
Two Electron Energy | 2167.96602232 | Eh |
Potential Energy | -2018.22233003 | Eh |
Kinetic Energy | 1006.99581671 | Eh |
Virial Ratio | 2.00420131 | |
Dispersion correction | -0.022097474 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -6.89176 | 6.12365 | -0.76811 |
y | -1.66431 | 1.55912 | -0.10519 |
z | -13.16176 | 12.01786 | -1.14389 |
μ [Debye] | 3.51242 |
Total Energy | -1011.22651331 | Eh |
CPCM Dielectric | -0.02383897 | Eh |
Nuclear Repulsion | 1828.4057463 | Eh |
Dispersion correction | -0.022097474 | Eh |