Title: | Spirodiclofen_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347037 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H24Cl2O4 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.728543 |
Cl2 | C27 | 1.727400 |
O3 | C7 | 1.434553 |
O3 | C15 | 1.337880 |
O4 | C13 | 1.336539 |
O4 | C18 | 1.363212 |
O5 | C15 | 1.205534 |
O6 | C18 | 1.196736 |
C7 | C13 | 1.497956 |
C7 | C9 | 1.529346 |
C7 | C8 | 1.527619 |
C8 | H28 | 1.092527 |
C8 | H29 | 1.093396 |
C8 | C10 | 1.525248 |
C9 | H31 | 1.092607 |
C9 | C11 | 1.524609 |
C9 | H30 | 1.093075 |
C10 | H33 | 1.093521 |
C10 | C12 | 1.523554 |
C10 | H32 | 1.091529 |
C11 | H34 | 1.093492 |
C11 | H35 | 1.091526 |
C11 | C12 | 1.523714 |
C12 | H36 | 1.091851 |
C12 | H37 | 1.094822 |
C13 | C14 | 1.339057 |
C14 | C17 | 1.461632 |
C14 | C15 | 1.468600 |
C16 | C20 | 1.532918 |
C16 | C19 | 1.545299 |
C16 | C18 | 1.513268 |
C16 | C21 | 1.526851 |
C17 | C22 | 1.393254 |
C17 | C23 | 1.394402 |
C19 | H38 | 1.092737 |
C19 | H39 | 1.092993 |
C19 | C24 | 1.521080 |
C20 | H41 | 1.090928 |
C20 | H40 | 1.090404 |
C20 | H42 | 1.089542 |
C21 | H44 | 1.089224 |
C21 | H43 | 1.090621 |
C21 | H45 | 1.090649 |
C22 | C25 | 1.385302 |
C23 | C26 | 1.382668 |
C23 | H46 | 1.081415 |
C24 | H47 | 1.090283 |
C24 | H49 | 1.091985 |
C24 | H48 | 1.090287 |
C25 | H50 | 1.081090 |
C25 | C27 | 1.383982 |
C26 | C27 | 1.385724 |
C26 | H51 | 1.080959 |
CPCM Dielectric | -0.03524525Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2036.17411811 | Eh |
Nuclear Repulsion | 3023.70261556 | Eh |
Electronic Energy | -5059.87673366 | Eh |
One Electron Energy | -8805.41518304 | Eh |
Two Electron Energy | 3745.53844938 | Eh |
Potential Energy | -4066.16081731 | Eh |
Kinetic Energy | 2029.98669921 | Eh |
Virial Ratio | 2.00304801 | |
Dispersion correction | -0.032810177 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -49.90343 | 47.83461 | -2.06883 |
y | -26.57258 | 23.36507 | -3.20751 |
z | -7.24268 | 7.49190 | 0.24922 |
μ [Debye] | 9.72226 |
Total Energy | -2036.17411811 | Eh |
Final Single Point Energy | -2036.20692828 | |
CPCM Dielectric | -0.03524525 | Eh |
Nuclear Repulsion | 3023.70261556 | Eh |
Dispersion correction | -0.032810177 | Eh |