Title: | triadimefon_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205809 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H16ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.732062 |
O2 | C9 | 1.393476 |
O2 | C13 | 1.366614 |
O3 | C8 | 1.204184 |
N4 | C9 | 1.436737 |
N4 | N5 | 1.339214 |
N4 | C14 | 1.336373 |
N5 | C17 | 1.305163 |
N6 | C17 | 1.348997 |
N6 | C14 | 1.308310 |
C7 | C11 | 1.537896 |
C7 | C10 | 1.530530 |
C7 | C12 | 1.529646 |
C7 | C8 | 1.522098 |
C8 | C9 | 1.543915 |
C9 | H21 | 1.095041 |
C10 | H22 | 1.090986 |
C10 | H24 | 1.090451 |
C10 | H23 | 1.089105 |
C11 | H26 | 1.090825 |
C11 | H25 | 1.090444 |
C11 | H27 | 1.088691 |
C12 | H30 | 1.091135 |
C12 | H29 | 1.090573 |
C12 | H28 | 1.090014 |
C13 | C16 | 1.390698 |
C13 | C15 | 1.387746 |
C14 | H31 | 1.078166 |
C15 | C18 | 1.389070 |
C15 | H32 | 1.081152 |
C16 | C19 | 1.382470 |
C16 | H33 | 1.082270 |
C17 | H34 | 1.078213 |
C18 | C20 | 1.382383 |
C18 | H35 | 1.081095 |
C19 | C20 | 1.387701 |
C19 | H36 | 1.081172 |
CPCM Dielectric | -0.02927610Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1318.10490484 | Eh |
Nuclear Repulsion | 1684.65297884 | Eh |
Electronic Energy | -3002.75788368 | Eh |
One Electron Energy | -5147.50619700 | Eh |
Two Electron Energy | 2144.74831332 | Eh |
Potential Energy | -2631.92701489 | Eh |
Kinetic Energy | 1313.82211005 | Eh |
Virial Ratio | 2.00325980 | |
Dispersion correction | -0.018644901 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -27.01216 | 27.07134 | 0.05918 |
y | -16.00286 | 13.71658 | -2.28629 |
z | 2.25415 | -1.85652 | 0.39762 |
μ [Debye] | 5.90043 |
Total Energy | -1318.10490484 | Eh |
CPCM Dielectric | -0.0292761 | Eh |
Nuclear Repulsion | 1684.65297884 | Eh |
Dispersion correction | -0.018644901 | Eh |