Title: | myclobutanil_CONF3_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207569 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.730465 |
N2 | C8 | 1.436658 |
N2 | N3 | 1.338043 |
N2 | C18 | 1.335148 |
N3 | C20 | 1.307184 |
N4 | C20 | 1.346621 |
N4 | C18 | 1.309076 |
N5 | C12 | 1.151419 |
C6 | C8 | 1.558688 |
C6 | C7 | 1.543126 |
C6 | C10 | 1.522268 |
C6 | C12 | 1.464626 |
C7 | C9 | 1.522970 |
C7 | H22 | 1.093315 |
C7 | H21 | 1.089394 |
C8 | H23 | 1.088906 |
C8 | H24 | 1.088707 |
C9 | C11 | 1.525779 |
C9 | H25 | 1.093677 |
C9 | H26 | 1.093676 |
C10 | C14 | 1.392180 |
C10 | C13 | 1.390726 |
C11 | C15 | 1.522252 |
C11 | H27 | 1.093911 |
C11 | H28 | 1.092429 |
C13 | C16 | 1.386485 |
C13 | H29 | 1.082831 |
C14 | C17 | 1.385149 |
C14 | H30 | 1.082002 |
C15 | H33 | 1.092128 |
C15 | H31 | 1.090770 |
C15 | H32 | 1.090544 |
C16 | C19 | 1.384272 |
C16 | H34 | 1.081025 |
C17 | C19 | 1.384945 |
C17 | H35 | 1.081000 |
C18 | H36 | 1.078749 |
C20 | H37 | 1.078533 |
CPCM Dielectric | -0.02928366Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1261.10335497 | Eh |
Nuclear Repulsion | 1662.72492570 | Eh |
Electronic Energy | -2923.82828067 | Eh |
One Electron Energy | -5022.04665098 | Eh |
Two Electron Energy | 2098.21837031 | Eh |
Potential Energy | -2518.04663120 | Eh |
Kinetic Energy | 1256.94327623 | Eh |
Virial Ratio | 2.00330968 | |
Dispersion correction | -0.020807499 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 26.62082 | -26.41444 | 0.20637 |
y | -6.63200 | 6.38527 | -0.24672 |
z | -10.89535 | 10.63314 | -0.26221 |
μ [Debye] | 1.05483 |
Total Energy | -1261.10335497 | Eh |
CPCM Dielectric | -0.02928366 | Eh |
Nuclear Repulsion | 1662.7249257 | Eh |
Dispersion correction | -0.020807499 | Eh |