Title: | 24-DB_CONF70_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244769 |
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 | 1.723109 |
Cl2 | C15 | 1.726153 |
O3 | C7 | 1.427910 |
O3 | C9 | 1.349370 |
O4 | C10 | 1.336297 |
O4 | H25 | 0.966230 |
O5 | C10 | 1.201017 |
C6 | C8 | 1.521675 |
C6 | C7 | 1.513452 |
C6 | H16 | 1.092248 |
C6 | H17 | 1.091360 |
C7 | H19 | 1.096141 |
C7 | H18 | 1.093748 |
C8 | C10 | 1.505836 |
C8 | H21 | 1.094880 |
C8 | H20 | 1.090975 |
C9 | C11 | 1.393998 |
C9 | C12 | 1.388374 |
C11 | C13 | 1.384903 |
C12 | C14 | 1.384632 |
C12 | H22 | 1.082335 |
C13 | C15 | 1.385121 |
C13 | H23 | 1.080674 |
C14 | C15 | 1.385327 |
C14 | H24 | 1.080801 |
Value | Units | |
---|---|---|
Total Energy | -1533.25774318 | Eh |
Nuclear Repulsion | 1200.46738001 | Eh |
Electronic Energy | -2733.72512318 | Eh |
One Electron Energy | -4491.94838257 | Eh |
Two Electron Energy | 1758.22325939 | Eh |
Potential Energy | -3062.65386601 | Eh |
Kinetic Energy | 1529.39612284 | Eh |
Virial Ratio | 2.00252493 | |
Dispersion correction | -0.012060630 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.10921 | -18.69957 | 0.40964 |
y | -10.14428 | 9.77283 | -0.37145 |
z | -1.37288 | 1.03637 | -0.33651 |
μ [Debye] | 1.64535 |
Total Energy | -1533.25774318 | Eh |
Nuclear Repulsion | 1200.46738001 | Eh |
Dispersion correction | -0.012060630 | Eh |