Title: | triticonazole_E_CONF20_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205647 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C6 | 1.399319 |
O1 | H28 | 0.961591 |
N2 | C10 | 1.443152 |
N2 | C14 | 1.335698 |
N2 | N3 | 1.335239 |
N3 | C15 | 1.309176 |
N4 | C15 | 1.347200 |
N4 | C14 | 1.311318 |
C5 | C6 | 1.561659 |
C5 | C7 | 1.534288 |
C5 | C11 | 1.531747 |
C5 | C12 | 1.522378 |
C6 | C10 | 1.537090 |
C6 | C8 | 1.516889 |
C7 | C9 | 1.537680 |
C7 | H17 | 1.092487 |
C7 | H16 | 1.091039 |
C8 | C9 | 1.512199 |
C8 | C13 | 1.331008 |
C9 | H19 | 1.092341 |
C9 | H18 | 1.091057 |
C10 | H21 | 1.090445 |
C10 | H20 | 1.087663 |
C11 | H24 | 1.093082 |
C11 | H23 | 1.092414 |
C11 | H22 | 1.091342 |
C12 | H27 | 1.092211 |
C12 | H25 | 1.091920 |
C12 | H26 | 1.090903 |
C13 | C31 | 1.477842 |
C13 | H42 | 1.088834 |
C14 | H29 | 1.077942 |
C15 | H30 | 1.079268 |
C31 | C34 | 1.393144 |
C31 | C33 | 1.393033 |
C32 | Cl41 | 1.734355 |
C32 | C35 | 1.385533 |
C32 | C36 | 1.384947 |
C33 | C36 | 1.385260 |
C33 | H37 | 1.082092 |
C34 | C35 | 1.386316 |
C34 | H38 | 1.083516 |
C35 | H39 | 1.081717 |
C36 | H40 | 1.081620 |
CPCM Dielectric | -0.02554236Eh |
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 |
Cl | 2.3800 |
Value | Units | |
---|---|---|
Total Energy | -1359.61719591 | Eh |
Nuclear Repulsion | 2017.52797885 | Eh |
Electronic Energy | -3377.14517477 | Eh |
One Electron Energy | -5866.55750651 | Eh |
Two Electron Energy | 2489.41233175 | Eh |
Potential Energy | -2714.59871141 | Eh |
Kinetic Energy | 1354.98151550 | Eh |
Virial Ratio | 2.00342121 | |
Dispersion correction | -0.026423173 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 39.57977 | -36.87791 | 2.70186 |
y | 4.53128 | -3.26757 | 1.26372 |
z | 1.45801 | -1.17747 | 0.28055 |
μ [Debye] | 7.61511 |
Total Energy | -1359.61719591 | Eh |
CPCM Dielectric | -0.02554236 | Eh |
Nuclear Repulsion | 2017.52797885 | Eh |
Dispersion correction | -0.026423173 | Eh |