GENERAL INFO
| Title: | MnII-L3_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486486 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C14H16MnN10S2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S3 | 2.507950 |
| Mn1 | S2 | 2.510768 |
| S2 | C30 | 1.741083 |
| S3 | C43 | 1.740965 |
| N4 | C24 | 1.336802 |
| N4 | C18 | 1.325113 |
| N5 | C25 | 1.284640 |
| N5 | N8 | 1.368609 |
| N6 | C31 | 1.325000 |
| N6 | C37 | 1.336962 |
| N7 | N13 | 1.368564 |
| N7 | C38 | 1.284609 |
| N8 | C30 | 1.315936 |
| N9 | H11 | 1.009059 |
| N9 | H10 | 1.006015 |
| N9 | C30 | 1.356777 |
| N12 | C20 | 1.329036 |
| N12 | C22 | 1.330749 |
| N13 | C43 | 1.315657 |
| N14 | C43 | 1.357861 |
| N14 | H16 | 1.009425 |
| N14 | H15 | 1.006268 |
| N17 | C35 | 1.330769 |
| N17 | C33 | 1.329038 |
| C18 | H19 | 1.083988 |
| C18 | C20 | 1.389446 |
| C20 | H21 | 1.084821 |
| C22 | C24 | 1.393939 |
| C22 | H23 | 1.083282 |
| C24 | C25 | 1.485171 |
| C25 | C26 | 1.496105 |
| C26 | H27 | 1.085874 |
| C26 | H28 | 1.093818 |
| C26 | H29 | 1.093460 |
| C31 | H32 | 1.084108 |
| C31 | C33 | 1.389584 |
| C33 | H34 | 1.084808 |
| C35 | C37 | 1.393927 |
| C35 | H36 | 1.083279 |
| C37 | C38 | 1.485140 |
| C38 | C39 | 1.496166 |
| C39 | H41 | 1.094110 |
| C39 | H42 | 1.093096 |
| C39 | H40 | 1.086051 |
Solvation input
| CPCM Dielectric | -0.05272234936179Eh |
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 | -3038.60782094980550 | Eh |
| Nuclear Repulsion | 3459.92247776893146 | Eh |
| Electronic Energy | -6498.48102514677430 | Eh |
| One Electron Energy | -11060.37146960784230 | Eh |
| Two Electron Energy | 4561.89044446106800 | Eh |
| Potential Energy | -6073.43570908006950 | Eh |
| Kinetic Energy | 3034.82788813026355 | Eh |
| Virial Ratio | 2.00124551801910 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.132109565 | 6.505796228 | -2.626313337 |
| y | 3.559363763 | -2.806093285 | 0.753270478 |
| z | -8.292490679 | 6.255846460 | -2.036644219 |
| μ [Debye] | 8.661848597 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3038.60782095 | Eh |
| Dispersion correction | -0.1107718 | Eh |
| Final Single Point Energy | -3038.966195 | Eh |
| CPCM Dielectric | -0.05272235 | Eh |
| Nuclear Repulsion | 3459.92247777 | Eh |
| Zero point vibrational energy | 0.31724772 | Eh |
| <S^2> | 8.754 | (expected value: 8.75) |
| Total enthalpy | -3038.62084136 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.04410463 | Eh |
| Rotational entropy | 0.01696333 | Eh |
| Translational entropy | 0.02098054 | Eh |
| Final entropy | 0.08374024 | Eh |
| Final Gibbs free energy | -3038.7045816 | Eh |
Report data
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