GENERAL INFO
| Title: | MnII-L1_dmso_3 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486487 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C12H25MnN4O3S5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S2 | 2.543798 |
| Mn1 | O23 | 2.148813 |
| S2 | C10 | 1.739837 |
| N3 | C12 | 1.368778 |
| N3 | C18 | 1.308525 |
| N4 | N9 | 1.361636 |
| N4 | C11 | 1.284786 |
| S5 | C19 | 1.713531 |
| S5 | C18 | 1.716193 |
| N6 | C10 | 1.350841 |
| N6 | H7 | 1.008760 |
| N6 | H8 | 1.005534 |
| N9 | C10 | 1.322643 |
| C11 | C18 | 1.471781 |
| C11 | C14 | 1.494724 |
| C12 | C19 | 1.356789 |
| C12 | H13 | 1.082005 |
| C14 | H17 | 1.092481 |
| C14 | H15 | 1.092983 |
| C14 | H16 | 1.090328 |
| C19 | H20 | 1.080004 |
| C21 | H26 | 1.089447 |
| C21 | H27 | 1.090973 |
| C21 | S22 | 1.785724 |
| C21 | H25 | 1.092171 |
| S22 | O23 | 1.525049 |
| S22 | C24 | 1.785576 |
| C24 | H30 | 1.089864 |
| C24 | H29 | 1.090633 |
| C24 | H28 | 1.092303 |
| C31 | S32 | 1.786157 |
| C31 | H35 | 1.090034 |
| C31 | H36 | 1.092321 |
| C31 | H37 | 1.090174 |
| S32 | O33 | 1.519388 |
| S32 | C34 | 1.787396 |
| C34 | H38 | 1.090729 |
| C34 | H40 | 1.092237 |
| C34 | H39 | 1.089120 |
| C41 | H46 | 1.092089 |
| C41 | S42 | 1.784936 |
| C41 | H47 | 1.090915 |
| C41 | H45 | 1.089826 |
| S42 | O43 | 1.525459 |
| S42 | C44 | 1.783898 |
| C44 | H48 | 1.090600 |
| C44 | H49 | 1.090870 |
| C44 | H50 | 1.091980 |
Solvation input
| CPCM Dielectric | -0.08753082833269Eh |
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 | -4059.57988409054633 | Eh |
| Nuclear Repulsion | 4189.92082958124956 | Eh |
| Electronic Energy | -8249.41904922540562 | Eh |
| One Electron Energy | -13915.06551876095909 | Eh |
| Two Electron Energy | 5665.64646953555439 | Eh |
| Potential Energy | -8109.38710526186969 | Eh |
| Kinetic Energy | 4049.80722117132336 | Eh |
| Virial Ratio | 2.00241311805365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.549765958 | 5.206965928 | 1.657199970 |
| y | -2.748087440 | 2.056578767 | -0.691508672 |
| z | -16.704654823 | 14.345537514 | -2.359117309 |
| μ [Debye] | 7.535876167 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4059.57988409 | Eh |
| Dispersion correction | -0.1151136 | Eh |
| Final Single Point Energy | -4059.70383989 | Eh |
| CPCM Dielectric | -0.08753083 | Eh |
| Nuclear Repulsion | 4189.92082958 | Eh |
| Zero point vibrational energy | 0.38231294 | Eh |
| <S^2> | 8.753 | (expected value: 8.75) |
| Total enthalpy | -4059.28567277 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.05952971 | Eh |
| Rotational entropy | 0.01710803 | Eh |
| Translational entropy | 0.02111797 | Eh |
| Final entropy | 0.09944746 | Eh |
| Final Gibbs free energy | -4059.38512023 | Eh |
Report data
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