Title: | triadimenol_RS_CONF29_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205693 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H18ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.733095 |
O2 | C8 | 1.406077 |
O2 | H32 | 0.960617 |
O3 | C9 | 1.389832 |
O3 | C14 | 1.359361 |
N4 | C9 | 1.455337 |
N4 | C13 | 1.336817 |
N4 | N5 | 1.334336 |
N5 | C15 | 1.308416 |
N6 | C15 | 1.346997 |
N6 | C13 | 1.312007 |
C7 | C8 | 1.545918 |
C7 | C12 | 1.532878 |
C7 | C11 | 1.529944 |
C7 | C10 | 1.529445 |
C8 | C9 | 1.532478 |
C8 | H21 | 1.098610 |
C9 | H22 | 1.093883 |
C10 | H23 | 1.093247 |
C10 | H24 | 1.092182 |
C10 | H25 | 1.091847 |
C11 | H28 | 1.092310 |
C11 | H26 | 1.090493 |
C11 | H27 | 1.088783 |
C12 | H30 | 1.092995 |
C12 | H29 | 1.091841 |
C12 | H31 | 1.090949 |
C13 | H33 | 1.078004 |
C14 | C16 | 1.392032 |
C14 | C17 | 1.389703 |
C15 | H34 | 1.078963 |
C16 | C18 | 1.382099 |
C16 | H35 | 1.082569 |
C17 | C19 | 1.389229 |
C17 | H36 | 1.081384 |
C18 | C20 | 1.387565 |
C18 | H37 | 1.081468 |
C19 | C20 | 1.382310 |
C19 | H38 | 1.081463 |
CPCM Dielectric | -0.02609615Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1319.32957636 | Eh |
Nuclear Repulsion | 1730.84231260 | Eh |
Electronic Energy | -3050.17188895 | Eh |
One Electron Energy | -5242.05167372 | Eh |
Two Electron Energy | 2191.87978477 | Eh |
Potential Energy | -2634.27656888 | Eh |
Kinetic Energy | 1314.94699252 | Eh |
Virial Ratio | 2.00333290 | |
Dispersion correction | -0.020279987 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 35.04277 | -33.62128 | 1.42149 |
y | -14.00699 | 13.08573 | -0.92126 |
z | 3.76830 | -3.20798 | 0.56033 |
μ [Debye] | 4.53504 |
Total Energy | -1319.32957636 | Eh |
CPCM Dielectric | -0.02609615 | Eh |
Nuclear Repulsion | 1730.8423126 | Eh |
Dispersion correction | -0.020279987 | Eh |