Title: | cinmethylin_CONF104_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266791 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C18H26O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.431159 |
O1 | C4 | 1.428555 |
O2 | C13 | 1.413873 |
O2 | C5 | 1.410258 |
C3 | C6 | 1.539595 |
C3 | C7 | 1.538318 |
C3 | C9 | 1.521320 |
C4 | C8 | 1.539662 |
C4 | C5 | 1.538533 |
C4 | C10 | 1.506874 |
C5 | C6 | 1.542549 |
C5 | H21 | 1.097442 |
C6 | H22 | 1.092162 |
C6 | H23 | 1.089462 |
C7 | C8 | 1.538667 |
C7 | H25 | 1.092049 |
C7 | H24 | 1.089364 |
C8 | H26 | 1.090961 |
C8 | H27 | 1.090286 |
C9 | C11 | 1.525820 |
C9 | C12 | 1.525590 |
C9 | H28 | 1.096429 |
C10 | H30 | 1.090690 |
C10 | H31 | 1.090410 |
C10 | H29 | 1.089283 |
C11 | H32 | 1.091763 |
C11 | H33 | 1.091212 |
C11 | H34 | 1.089957 |
C12 | H36 | 1.092022 |
C12 | H37 | 1.090827 |
C12 | H35 | 1.090656 |
C13 | C14 | 1.500090 |
C13 | H39 | 1.097705 |
C13 | H38 | 1.097422 |
C14 | C15 | 1.403196 |
C14 | C16 | 1.390460 |
C15 | C18 | 1.501728 |
C15 | C17 | 1.392289 |
C16 | C19 | 1.388413 |
C16 | H40 | 1.083670 |
C17 | C20 | 1.389101 |
C17 | H41 | 1.083544 |
C18 | H44 | 1.091845 |
C18 | H42 | 1.090465 |
C18 | H43 | 1.088918 |
C19 | C20 | 1.385567 |
C19 | H45 | 1.082121 |
C20 | H46 | 1.082446 |
CPCM Dielectric | -0.02666317Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -852.11321479 | Eh |
Nuclear Repulsion | 1656.39720587 | Eh |
Electronic Energy | -2508.51042066 | Eh |
One Electron Energy | -4447.69171574 | Eh |
Two Electron Energy | 1939.18129508 | Eh |
Potential Energy | -1700.18356357 | Eh |
Kinetic Energy | 848.07034878 | Eh |
Virial Ratio | 2.00476714 | |
Dispersion correction | -0.023705345 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 12.75736 | -12.17135 | 0.58600 |
y | 10.36684 | -9.81451 | 0.55233 |
z | -0.92849 | 2.36583 | 1.43734 |
μ [Debye] | 4.18773 |
Total Energy | -852.11321479 | Eh |
CPCM Dielectric | -0.02666317 | Eh |
Nuclear Repulsion | 1656.39720587 | Eh |
Dispersion correction | -0.023705345 | Eh |