GENERAL INFO
| Title: | AX1_Orca_UKSopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485735 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Novotny, Jan |
| Formula: | C9H13Cl2N2O2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | O4 | 1.992460 |
| Ru1 | O5 | 1.992470 |
| Ru1 | Cl2 | 2.337491 |
| Ru1 | N6 | 2.009021 |
| Ru1 | Cl3 | 2.337289 |
| Ru1 | N7 | 2.008796 |
| O4 | C8 | 1.271723 |
| O5 | C11 | 1.271784 |
| N6 | C20 | 1.144750 |
| N7 | C25 | 1.144753 |
| C8 | C9 | 1.396137 |
| C8 | C12 | 1.496804 |
| C9 | H10 | 1.080345 |
| C9 | C11 | 1.396109 |
| C11 | C16 | 1.496779 |
| C12 | H14 | 1.087558 |
| C12 | H15 | 1.092071 |
| C12 | H13 | 1.092065 |
| C16 | H18 | 1.087628 |
| C16 | H19 | 1.092096 |
| C16 | H17 | 1.092072 |
| C20 | C21 | 1.441228 |
| C21 | H24 | 1.090627 |
| C21 | H23 | 1.090488 |
| C21 | H22 | 1.090546 |
| C25 | C26 | 1.441274 |
| C26 | H29 | 1.090538 |
| C26 | H27 | 1.090479 |
| C26 | H28 | 1.090670 |
Solvation input
| CPCM Dielectric | -0.03798194537938Eh |
Parameters: |
|
| Epsilon | 4.8030 |
| Refrac | 1.4459 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.4000 |
| Cl | 2.1000 |
| O | 1.8240 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.31944303221553 | Eh |
| Nuclear Repulsion | 1564.91699084749075 | Eh |
| Electronic Energy | -3190.19849044968669 | Eh |
| One Electron Energy | -5385.52148038772430 | Eh |
| Two Electron Energy | 2195.32298993803761 | Eh |
| Potential Energy | -3188.21714765150773 | Eh |
| Kinetic Energy | 1562.89770461929220 | Eh |
| Virial Ratio | 2.03993974668235 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.512450345 | -19.976360382 | -2.463910037 |
| y | 0.381167248 | -0.424491755 | -0.043324508 |
| z | 0.162178550 | -0.174521479 | -0.012342928 |
| μ [Debye] | 6.263808274 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1625.31944303 | Eh |
| Final Single Point Energy | -1625.45177238 | Eh |
| CPCM Dielectric | -0.03798195 | Eh |
| Nuclear Repulsion | 1564.91699085 | Eh |
| Zero point vibrational energy | 0.21101663 | Eh |
| <S^2> | 0.757 | (expected value: 0.75) |
| Total enthalpy | -1625.21802065 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03473881 | Eh |
| Rotational entropy | 0.01595159 | Eh |
| Translational entropy | 0.02065835 | Eh |
| Final entropy | 0.0720032 | Eh |
| Final Gibbs free energy | -1625.29002386 | Eh |
Report data
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