GENERAL INFO
| Title: | MnII-L1_dmso_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486488 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C10H19MnN4O2S4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | O23 | 2.087902 |
| Mn1 | O33 | 2.104951 |
| Mn1 | S2 | 2.490575 |
| S2 | C10 | 1.748052 |
| N3 | C18 | 1.310510 |
| N3 | C12 | 1.370050 |
| N4 | N9 | 1.360821 |
| N4 | C11 | 1.284573 |
| S5 | C18 | 1.711374 |
| S5 | C19 | 1.714175 |
| N6 | H7 | 1.008822 |
| N6 | H8 | 1.005516 |
| N6 | C10 | 1.345879 |
| N9 | C10 | 1.320026 |
| C11 | C18 | 1.471166 |
| C11 | C14 | 1.492995 |
| C12 | H13 | 1.081532 |
| C12 | C19 | 1.356083 |
| C14 | H15 | 1.092422 |
| C14 | H16 | 1.090335 |
| C14 | H17 | 1.092920 |
| C19 | H20 | 1.080085 |
| C21 | H25 | 1.090678 |
| C21 | H26 | 1.092127 |
| C21 | S22 | 1.783282 |
| C21 | H27 | 1.090823 |
| S22 | C24 | 1.783723 |
| S22 | O23 | 1.530736 |
| C24 | H28 | 1.090402 |
| C24 | H30 | 1.092208 |
| C24 | H29 | 1.090609 |
| C31 | H37 | 1.090251 |
| C31 | S32 | 1.783990 |
| C31 | H36 | 1.092209 |
| C31 | H35 | 1.090741 |
| S32 | C34 | 1.784845 |
| S32 | O33 | 1.531433 |
| C34 | H39 | 1.092277 |
| C34 | H40 | 1.092267 |
| C34 | H38 | 1.089973 |
Solvation input
| CPCM Dielectric | -0.08449687848505Eh |
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 | -3506.22513467552062 | Eh |
| Nuclear Repulsion | 3036.70888044344474 | Eh |
| Electronic Energy | -6542.85328910643875 | Eh |
| One Electron Energy | -10851.87132356349684 | Eh |
| Two Electron Energy | 4309.01803445705809 | Eh |
| Potential Energy | -7004.29782289563627 | Eh |
| Kinetic Energy | 3498.07268822011520 | Eh |
| Virial Ratio | 2.00233055375975 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.552925674 | 10.073912492 | -0.479013182 |
| y | -0.974855446 | 0.256183782 | -0.718671664 |
| z | -1.334617172 | 2.710745457 | 1.376128286 |
| μ [Debye] | 4.129676074 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3506.22513468 | Eh |
| Dispersion correction | -0.0885283 | Eh |
| Final Single Point Energy | -3506.32260473 | Eh |
| CPCM Dielectric | -0.08449688 | Eh |
| Nuclear Repulsion | 3036.70888044 | Eh |
| Zero point vibrational energy | 0.30111564 | Eh |
| <S^2> | 8.754 | (expected value: 8.75) |
| Total enthalpy | -3505.99306015 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.04526128 | Eh |
| Rotational entropy | 0.01675786 | Eh |
| Translational entropy | 0.0208712 | Eh |
| Final entropy | 0.08458208 | Eh |
| Final Gibbs free energy | -3506.07764223 | Eh |
Report data
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