Title: | bitertanol_RS_CONF16_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210462 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C20H23N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C7 | 1.403810 |
O1 | H37 | 0.962480 |
O2 | C8 | 1.402301 |
O2 | C12 | 1.360575 |
N3 | C8 | 1.446551 |
N3 | C13 | 1.338564 |
N3 | N4 | 1.336195 |
N4 | C16 | 1.307753 |
N5 | C16 | 1.349053 |
N5 | C13 | 1.309397 |
C6 | C7 | 1.546031 |
C6 | C10 | 1.534393 |
C6 | C11 | 1.531139 |
C6 | C9 | 1.529672 |
C7 | C8 | 1.545083 |
C7 | H26 | 1.102462 |
C8 | H27 | 1.093620 |
C9 | H28 | 1.092216 |
C9 | H30 | 1.091785 |
C9 | H29 | 1.090610 |
C10 | H33 | 1.093076 |
C10 | H32 | 1.091543 |
C10 | H31 | 1.088884 |
C11 | H35 | 1.092350 |
C11 | H36 | 1.091909 |
C11 | H34 | 1.088799 |
C12 | C14 | 1.392053 |
C12 | C15 | 1.388978 |
C13 | H38 | 1.078845 |
C14 | C18 | 1.381148 |
C14 | H39 | 1.082846 |
C15 | C19 | 1.388646 |
C15 | H40 | 1.081182 |
C16 | H41 | 1.078726 |
C17 | C20 | 1.476111 |
C17 | C18 | 1.397181 |
C17 | C19 | 1.391898 |
C18 | H42 | 1.082778 |
C19 | H43 | 1.082790 |
C20 | C22 | 1.396366 |
C20 | C21 | 1.396314 |
C21 | C23 | 1.386853 |
C21 | H44 | 1.083134 |
C22 | C24 | 1.386749 |
C22 | H45 | 1.083115 |
C23 | C25 | 1.388294 |
C23 | H46 | 1.082506 |
C24 | C25 | 1.388164 |
C24 | H47 | 1.082502 |
C25 | H48 | 1.082318 |
CPCM Dielectric | -0.02709344Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1090.78497895 | Eh |
Nuclear Repulsion | 2133.57152200 | Eh |
Electronic Energy | -3224.35650095 | Eh |
One Electron Energy | -5719.64026726 | Eh |
Two Electron Energy | 2495.28376631 | Eh |
Potential Energy | -2176.77739191 | Eh |
Kinetic Energy | 1085.99241296 | Eh |
Virial Ratio | 2.00441308 | |
Dispersion correction | -0.024330011 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.81308 | -19.88359 | -0.07051 |
y | 6.96924 | -6.31712 | 0.65212 |
z | -4.67416 | 5.15867 | 0.48452 |
μ [Debye] | 2.07275 |
Total Energy | -1090.78497895 | Eh |
CPCM Dielectric | -0.02709344 | Eh |
Nuclear Repulsion | 2133.571522 | Eh |
Dispersion correction | -0.024330011 | Eh |