GENERAL INFO
| Title: | MnII-L1_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486484 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C12H14MnN8S4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S3 | 2.533980 |
| Mn1 | S2 | 2.530551 |
| S2 | C14 | 1.739287 |
| S3 | C26 | 1.739018 |
| N4 | N10 | 1.360204 |
| N4 | C15 | 1.285514 |
| N5 | C22 | 1.369479 |
| N5 | C16 | 1.308279 |
| N6 | C25 | 1.308420 |
| N6 | C29 | 1.369476 |
| N7 | N17 | 1.360182 |
| N7 | C24 | 1.285616 |
| S8 | C27 | 1.714972 |
| S8 | C16 | 1.716192 |
| S9 | C38 | 1.714776 |
| S9 | C25 | 1.716035 |
| N10 | C14 | 1.323371 |
| N11 | H13 | 1.005136 |
| N11 | C14 | 1.348757 |
| N11 | H12 | 1.008368 |
| C15 | C16 | 1.469684 |
| C15 | C18 | 1.494511 |
| N17 | C26 | 1.323516 |
| C18 | H21 | 1.092124 |
| C18 | H19 | 1.093247 |
| C18 | H20 | 1.090505 |
| C22 | H23 | 1.081908 |
| C22 | C27 | 1.356343 |
| C24 | C31 | 1.494500 |
| C24 | C25 | 1.469775 |
| C26 | N35 | 1.349032 |
| C27 | H28 | 1.080049 |
| C29 | H30 | 1.081987 |
| C29 | C38 | 1.356371 |
| C31 | H34 | 1.092277 |
| C31 | H32 | 1.093141 |
| C31 | H33 | 1.090484 |
| N35 | H36 | 1.005242 |
| N35 | H37 | 1.008473 |
| C38 | H39 | 1.079953 |
Solvation input
| CPCM Dielectric | -0.04933606636565Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mn | 1.9700 |
| S | 2.4900 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3648.05553522931223 | Eh |
| Nuclear Repulsion | 3528.07199099336731 | Eh |
| Electronic Energy | -7176.08110133850914 | Eh |
| One Electron Energy | -12047.22833938162512 | Eh |
| Two Electron Energy | 4871.14723804311598 | Eh |
| Potential Energy | -7291.06558624743775 | Eh |
| Kinetic Energy | 3643.01005101812552 | Eh |
| Virial Ratio | 2.00138497674740 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.377996445 | 3.558239157 | -3.819757288 |
| y | 0.747661863 | -0.298873416 | 0.448788447 |
| z | 4.228743564 | -2.080961310 | 2.147782255 |
| μ [Debye] | 11.196879970 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3648.05553523 | Eh |
| Dispersion correction | -0.10618827 | Eh |
| Final Single Point Energy | -3648.35118682 | Eh |
| CPCM Dielectric | -0.04933607 | Eh |
| Nuclear Repulsion | 3528.07199099 | Eh |
| Zero point vibrational energy | 0.27288111 | Eh |
| <S^2> | 8.754 | (expected value: 8.75) |
| Total enthalpy | -3648.04997065 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.04570448 | Eh |
| Rotational entropy | 0.01700375 | Eh |
| Translational entropy | 0.02101233 | Eh |
| Final entropy | 0.08541231 | Eh |
| Final Gibbs free energy | -3648.13538296 | Eh |
Report data
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