GENERAL INFO
| Title: | MnII-L3_dmso_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486492 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C11H20MnN5O2S3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | O35 | 2.104746 |
| Mn1 | S2 | 2.471461 |
| Mn1 | O25 | 2.088030 |
| S2 | C22 | 1.750715 |
| N3 | C16 | 1.338095 |
| N3 | C10 | 1.325159 |
| N4 | N5 | 1.368392 |
| N4 | C17 | 1.283588 |
| N5 | C22 | 1.313481 |
| N6 | C22 | 1.351910 |
| N6 | H8 | 1.009115 |
| N6 | H7 | 1.005957 |
| N9 | C12 | 1.328296 |
| N9 | C14 | 1.331386 |
| C10 | C12 | 1.390136 |
| C10 | H11 | 1.084047 |
| C12 | H13 | 1.084760 |
| C14 | C16 | 1.392325 |
| C14 | H15 | 1.083422 |
| C16 | C17 | 1.486340 |
| C17 | C18 | 1.494238 |
| C18 | H20 | 1.093323 |
| C18 | H21 | 1.093741 |
| C18 | H19 | 1.086271 |
| C23 | H29 | 1.090875 |
| C23 | H28 | 1.092146 |
| C23 | H27 | 1.090564 |
| C23 | S24 | 1.783142 |
| S24 | O25 | 1.531356 |
| S24 | C26 | 1.783754 |
| C26 | H32 | 1.092354 |
| C26 | H31 | 1.090840 |
| C26 | H30 | 1.090393 |
| C33 | H37 | 1.090893 |
| C33 | H38 | 1.092276 |
| C33 | H39 | 1.090255 |
| C33 | S34 | 1.783935 |
| S34 | O35 | 1.531885 |
| S34 | C36 | 1.784366 |
| C36 | H42 | 1.092110 |
| C36 | H41 | 1.092163 |
| C36 | H40 | 1.090147 |
Solvation input
| CPCM Dielectric | -0.09144513099495Eh |
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 | -3201.53101118148561 | Eh |
| Nuclear Repulsion | 3004.34960060049843 | Eh |
| Electronic Energy | -6205.79374610628474 | Eh |
| One Electron Energy | -10361.99353855792288 | Eh |
| Two Electron Energy | 4156.19979245163813 | Eh |
| Potential Energy | -6395.33187506591639 | Eh |
| Kinetic Energy | 3193.80086388443124 | Eh |
| Virial Ratio | 2.00242035982408 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.816251018 | -1.151474568 | 1.664776451 |
| y | 1.081889555 | -2.427410260 | -1.345520705 |
| z | 7.412444482 | -7.158838046 | 0.253606436 |
| μ [Debye] | 5.478870690 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3201.53101118 | Eh |
| Dispersion correction | -0.09047581 | Eh |
| Final Single Point Energy | -3201.62989719 | Eh |
| CPCM Dielectric | -0.09144513 | Eh |
| Nuclear Repulsion | 3004.3496006 | Eh |
| Zero point vibrational energy | 0.32309645 | Eh |
| <S^2> | 8.754 | (expected value: 8.75) |
| Total enthalpy | -3201.27831385 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.04528291 | Eh |
| Rotational entropy | 0.01673814 | Eh |
| Translational entropy | 0.02085372 | Eh |
| Final entropy | 0.08456652 | Eh |
| Final Gibbs free energy | -3201.36288038 | Eh |
Report data
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