GENERAL INFO
| Title: | MnII-L3_dmso_3 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486491 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C13H26MnN5O3S4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S2 | 2.516640 |
| Mn1 | O35 | 2.149858 |
| S2 | C22 | 1.743485 |
| N3 | C10 | 1.323955 |
| N3 | C16 | 1.337543 |
| N4 | N5 | 1.369507 |
| N4 | C17 | 1.283227 |
| N5 | C22 | 1.314886 |
| N6 | H8 | 1.009307 |
| N6 | C22 | 1.357293 |
| N6 | H7 | 1.006153 |
| N9 | C14 | 1.331522 |
| N9 | C12 | 1.328375 |
| C10 | C12 | 1.390227 |
| C10 | H11 | 1.084578 |
| C12 | H13 | 1.084946 |
| C14 | C16 | 1.393260 |
| C14 | H15 | 1.083370 |
| C16 | C17 | 1.487393 |
| C17 | C18 | 1.496326 |
| C18 | H21 | 1.094261 |
| C18 | H19 | 1.086298 |
| C18 | H20 | 1.092948 |
| C23 | H29 | 1.089089 |
| C23 | H28 | 1.092357 |
| C23 | S24 | 1.787177 |
| C23 | H27 | 1.090471 |
| S24 | C26 | 1.786258 |
| S24 | O25 | 1.517772 |
| C26 | H32 | 1.092298 |
| C26 | H30 | 1.089821 |
| C26 | H31 | 1.089856 |
| C33 | H38 | 1.092216 |
| C33 | H39 | 1.090395 |
| C33 | S34 | 1.786189 |
| C33 | H37 | 1.089772 |
| S34 | C36 | 1.785578 |
| S34 | O35 | 1.521755 |
| C36 | H41 | 1.090021 |
| C36 | H42 | 1.092478 |
| C36 | H40 | 1.088703 |
| C43 | H47 | 1.089791 |
| C43 | H49 | 1.089387 |
| C43 | H48 | 1.092550 |
| C43 | S44 | 1.786429 |
| S44 | C46 | 1.788326 |
| S44 | O45 | 1.517190 |
| C46 | H52 | 1.092336 |
| C46 | H51 | 1.088824 |
| C46 | H50 | 1.090553 |
Solvation input
| CPCM Dielectric | -0.09099584850984Eh |
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 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3754.88265562271908 | Eh |
| Nuclear Repulsion | 4150.21339055510180 | Eh |
| Electronic Energy | -7905.01087128862491 | Eh |
| One Electron Energy | -13409.42179613897315 | Eh |
| Two Electron Energy | 5504.41092485034824 | Eh |
| Potential Energy | -7500.39026243924127 | Eh |
| Kinetic Energy | 3745.50760681652173 | Eh |
| Virial Ratio | 2.00250301155153 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.035528065 | 1.694751555 | 0.659223490 |
| y | 3.758014266 | -4.528769213 | -0.770754947 |
| z | 13.683377373 | -12.314061171 | 1.369316201 |
| μ [Debye] | 4.331260827 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3754.88265562 | Eh |
| Dispersion correction | -0.11809872 | Eh |
| Final Single Point Energy | -3755.00903301 | Eh |
| CPCM Dielectric | -0.09099585 | Eh |
| Nuclear Repulsion | 4150.21339056 | Eh |
| Zero point vibrational energy | 0.40447862 | Eh |
| <S^2> | 8.753 | (expected value: 8.75) |
| Total enthalpy | -3754.56875364 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.05909478 | Eh |
| Rotational entropy | 0.01708722 | Eh |
| Translational entropy | 0.0211033 | Eh |
| Final entropy | 0.09897704 | Eh |
| Final Gibbs free energy | -3754.66773068 | Eh |
Report data
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