Title: | 24-DB_CONF15_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244733 |
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 | 1.725211 |
Cl2 | C15 | 1.730675 |
O3 | C7 | 1.429705 |
O3 | C9 | 1.347953 |
O4 | C10 | 1.329449 |
O4 | H25 | 0.968773 |
O5 | C10 | 1.209222 |
C6 | C8 | 1.523579 |
C6 | C7 | 1.519567 |
C6 | H17 | 1.091921 |
C6 | H16 | 1.090998 |
C7 | H18 | 1.089895 |
C7 | H19 | 1.089144 |
C8 | C10 | 1.501087 |
C8 | H21 | 1.094999 |
C8 | H20 | 1.090457 |
C9 | C11 | 1.396441 |
C9 | C12 | 1.391671 |
C11 | C13 | 1.383467 |
C12 | C14 | 1.384956 |
C12 | H22 | 1.081070 |
C13 | C15 | 1.384622 |
C13 | H23 | 1.081111 |
C14 | C15 | 1.383753 |
C14 | H24 | 1.080906 |
CPCM Dielectric | -0.02543722Eh |
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 | -1533.26768800 | Eh |
Nuclear Repulsion | 1250.42291285 | Eh |
Electronic Energy | -2783.69060085 | Eh |
One Electron Energy | -4592.08369349 | Eh |
Two Electron Energy | 1808.39309264 | Eh |
Potential Energy | -3062.61855228 | Eh |
Kinetic Energy | 1529.35086428 | Eh |
Virial Ratio | 2.00256110 | |
Dispersion correction | -0.014198501 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 18.03586 | -17.25074 | 0.78512 |
y | -9.24850 | 8.96849 | -0.28001 |
z | 1.84563 | -1.48117 | 0.36446 |
μ [Debye] | 2.31240 |
Total Energy | -1533.267688 | Eh |
CPCM Dielectric | -0.02543722 | Eh |
Nuclear Repulsion | 1250.42291285 | Eh |
Dispersion correction | -0.014198501 | Eh |