Title: | cinmethylin_CONF196_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266727 |
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 | 1.432058 |
O1 | C4 | 1.429150 |
O2 | C5 | 1.414539 |
O2 | C13 | 1.407896 |
C3 | C6 | 1.539923 |
C3 | C7 | 1.536381 |
C3 | C9 | 1.521237 |
C4 | C5 | 1.545041 |
C4 | C8 | 1.540277 |
C4 | C10 | 1.506319 |
C5 | C6 | 1.538139 |
C5 | H21 | 1.095050 |
C6 | H22 | 1.091477 |
C6 | H23 | 1.089591 |
C7 | C8 | 1.539332 |
C7 | H25 | 1.092182 |
C7 | H24 | 1.089487 |
C8 | H26 | 1.090908 |
C8 | H27 | 1.090776 |
C9 | C12 | 1.525259 |
C9 | C11 | 1.525230 |
C9 | H28 | 1.096458 |
C10 | H31 | 1.091346 |
C10 | H30 | 1.090318 |
C10 | H29 | 1.090157 |
C11 | H33 | 1.091780 |
C11 | H34 | 1.091292 |
C11 | H32 | 1.089974 |
C12 | H35 | 1.092115 |
C12 | H36 | 1.090871 |
C12 | H37 | 1.090612 |
C13 | C14 | 1.504778 |
C13 | H38 | 1.100070 |
C13 | H39 | 1.096218 |
C14 | C15 | 1.403553 |
C14 | C16 | 1.390417 |
C15 | C18 | 1.499722 |
C15 | C17 | 1.390801 |
C16 | C19 | 1.389950 |
C16 | H40 | 1.081373 |
C17 | C20 | 1.388794 |
C17 | H41 | 1.083668 |
C18 | H43 | 1.092602 |
C18 | H44 | 1.092357 |
C18 | H42 | 1.088882 |
C19 | C20 | 1.384881 |
C19 | H45 | 1.082378 |
C20 | H46 | 1.082298 |
CPCM Dielectric | -0.02632469Eh |
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 | -852.11072643 | Eh |
Nuclear Repulsion | 1646.70928378 | Eh |
Electronic Energy | -2498.82001021 | Eh |
One Electron Energy | -4428.26042543 | Eh |
Two Electron Energy | 1929.44041521 | Eh |
Potential Energy | -1700.16446568 | Eh |
Kinetic Energy | 848.05373924 | Eh |
Virial Ratio | 2.00478388 | |
Dispersion correction | -0.023171549 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 13.08081 | -12.16781 | 0.91301 |
y | 0.98015 | -2.57930 | -1.59915 |
z | 2.58498 | -2.07810 | 0.50688 |
μ [Debye] | 4.85462 |
Total Energy | -852.11072643 | Eh |
CPCM Dielectric | -0.02632469 | Eh |
Nuclear Repulsion | 1646.70928378 | Eh |
Dispersion correction | -0.023171549 | Eh |