GENERAL INFO
| Title: | MnII-L2_dmso_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486490 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C12H20BrMnN4O2S3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S2 | 2.488352 |
| Mn1 | O36 | 2.092630 |
| Mn1 | O26 | 2.086119 |
| Mn1 | N4 | 2.203141 |
| S2 | C23 | 1.745044 |
| N3 | C17 | 1.349305 |
| N3 | C10 | 1.318809 |
| N4 | N6 | 1.369965 |
| N4 | C18 | 1.284289 |
| Br5 | C10 | 1.898799 |
| N6 | C23 | 1.313886 |
| N7 | C23 | 1.353968 |
| N7 | H9 | 1.009171 |
| N7 | H8 | 1.006058 |
| C10 | C11 | 1.387286 |
| C11 | C13 | 1.381894 |
| C11 | H12 | 1.081531 |
| C13 | C15 | 1.388443 |
| C13 | H14 | 1.083944 |
| C15 | H16 | 1.080580 |
| C15 | C17 | 1.386273 |
| C17 | C18 | 1.488858 |
| C18 | C19 | 1.495578 |
| C19 | H22 | 1.085718 |
| C19 | H20 | 1.093747 |
| C19 | H21 | 1.092962 |
| C24 | H30 | 1.090875 |
| C24 | S25 | 1.784607 |
| C24 | H28 | 1.090139 |
| C24 | H29 | 1.092196 |
| S25 | C27 | 1.784049 |
| S25 | O26 | 1.529642 |
| C27 | H32 | 1.090510 |
| C27 | H33 | 1.092019 |
| C27 | H31 | 1.090684 |
| C34 | H40 | 1.091453 |
| C34 | H39 | 1.092309 |
| C34 | H38 | 1.090019 |
| C34 | S35 | 1.784789 |
| S35 | C37 | 1.784186 |
| S35 | O36 | 1.529363 |
| C37 | H42 | 1.089877 |
| C37 | H43 | 1.092329 |
| C37 | H41 | 1.090424 |
Solvation input
| CPCM Dielectric | -0.08670047017047Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mn | 1.9700 |
| S | 2.4900 |
| N | 1.8900 |
| Br | 3.0600 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5758.95377386161908 | Eh |
| Nuclear Repulsion | 3859.09196259951159 | Eh |
| Electronic Energy | -9617.96082808874053 | Eh |
| One Electron Energy | -15628.29646592043355 | Eh |
| Two Electron Energy | 6010.33563783169302 | Eh |
| Potential Energy | -11506.68673166172084 | Eh |
| Kinetic Energy | 5747.73295780010267 | Eh |
| Virial Ratio | 2.00195221596826 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.687481916 | -19.695101880 | 0.992380036 |
| y | 29.179808058 | -28.045230589 | 1.134577470 |
| z | 26.680378499 | -27.898545928 | -1.218167429 |
| μ [Debye] | 4.926117354 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5758.95377386 | Eh |
| Dispersion correction | -0.1003196 | Eh |
| Final Single Point Energy | -5759.06197089 | Eh |
| CPCM Dielectric | -0.08670047 | Eh |
| Nuclear Repulsion | 3859.0919626 | Eh |
| Zero point vibrational energy | 0.32472482 | Eh |
| <S^2> | 8.754 | (expected value: 8.75) |
| Total enthalpy | -5758.70716786 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.04838636 | Eh |
| Rotational entropy | 0.01700772 | Eh |
| Translational entropy | 0.02110264 | Eh |
| Final entropy | 0.08818847 | Eh |
| Final Gibbs free energy | -5758.79535633 | Eh |
Report data
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