Title: | 24-DB_CONF23_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244729 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H10Cl2O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C11 | 1.725496 |
Cl2 | C15 | 1.730831 |
O3 | C7 | 1.424678 |
O3 | C9 | 1.342254 |
O4 | C10 | 1.331298 |
O4 | H25 | 0.969546 |
O5 | C10 | 1.209169 |
C6 | C8 | 1.530654 |
C6 | C7 | 1.516833 |
C6 | H17 | 1.092438 |
C6 | H16 | 1.091538 |
C7 | H19 | 1.093295 |
C7 | H18 | 1.089630 |
C8 | C10 | 1.500427 |
C8 | H21 | 1.093449 |
C8 | H20 | 1.089976 |
C9 | C11 | 1.397780 |
C9 | C12 | 1.391688 |
C11 | C13 | 1.382561 |
C12 | C14 | 1.386436 |
C12 | H22 | 1.080979 |
C13 | C15 | 1.385717 |
C13 | H23 | 1.081157 |
C14 | C15 | 1.382996 |
C14 | H24 | 1.080999 |
CPCM Dielectric | -0.03030008Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1533.27051347 | Eh |
Nuclear Repulsion | 1173.12386018 | Eh |
Electronic Energy | -2706.39437365 | Eh |
One Electron Energy | -4437.01463096 | Eh |
Two Electron Energy | 1730.62025731 | Eh |
Potential Energy | -3062.61255917 | Eh |
Kinetic Energy | 1529.34204570 | Eh |
Virial Ratio | 2.00256873 | |
Dispersion correction | -0.011210615 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.85554 | -19.56590 | 0.28964 |
y | -6.10950 | 5.54352 | -0.56597 |
z | -6.10565 | 4.58299 | -1.52266 |
μ [Debye] | 4.19412 |
Total Energy | -1533.27051347 | Eh |
CPCM Dielectric | -0.03030008 | Eh |
Nuclear Repulsion | 1173.12386018 | Eh |
Dispersion correction | -0.011210615 | Eh |