GENERAL INFO
| Title: | MnII-L2_dmso_3 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486489 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C14H26BrMnN4O3S4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S2 | 2.523479 |
| S2 | C23 | 1.735908 |
| N3 | C10 | 1.314494 |
| N3 | C17 | 1.345898 |
| N4 | N6 | 1.370475 |
| N4 | C18 | 1.283588 |
| Br5 | C10 | 1.899462 |
| N6 | C23 | 1.315558 |
| N7 | H9 | 1.009488 |
| N7 | H8 | 1.006324 |
| N7 | C23 | 1.359906 |
| C10 | C11 | 1.386777 |
| C11 | C13 | 1.382767 |
| C11 | H12 | 1.081519 |
| C13 | C15 | 1.388456 |
| C13 | H14 | 1.084048 |
| C15 | C17 | 1.388158 |
| C15 | H16 | 1.080676 |
| C17 | C18 | 1.488022 |
| C18 | C19 | 1.497537 |
| C19 | H22 | 1.085844 |
| C19 | H20 | 1.092921 |
| C19 | H21 | 1.094134 |
| C24 | H30 | 1.088632 |
| C24 | H29 | 1.092165 |
| C24 | S25 | 1.785404 |
| C24 | H28 | 1.089942 |
| S25 | C27 | 1.785977 |
| S25 | O26 | 1.523553 |
| C27 | H32 | 1.089209 |
| C27 | H31 | 1.090214 |
| C27 | H33 | 1.092195 |
| C34 | H38 | 1.089990 |
| C34 | H40 | 1.088889 |
| C34 | S35 | 1.786341 |
| C34 | H39 | 1.092354 |
| S35 | O36 | 1.520619 |
| S35 | C37 | 1.786352 |
| C37 | H41 | 1.090390 |
| C37 | H43 | 1.092200 |
| C37 | H42 | 1.089114 |
| C44 | H49 | 1.092469 |
| C44 | H50 | 1.089352 |
| C44 | H48 | 1.089887 |
| C44 | S45 | 1.785715 |
| S45 | O46 | 1.520873 |
| S45 | C47 | 1.786820 |
| C47 | H52 | 1.088542 |
| C47 | H53 | 1.092438 |
| C47 | H51 | 1.090543 |
Solvation input
| CPCM Dielectric | -0.08708984034218Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mn | 1.9700 |
| S | 2.4900 |
| N | 1.8900 |
| Br | 3.0600 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6312.30827674543616 | Eh |
| Nuclear Repulsion | 5156.63641331281724 | Eh |
| Electronic Energy | -11468.86113453453072 | Eh |
| One Electron Energy | -18979.23707304260461 | Eh |
| Two Electron Energy | 7510.37593850807389 | Eh |
| Potential Energy | -12611.78784216398708 | Eh |
| Kinetic Energy | 6299.47956541855092 | Eh |
| Virial Ratio | 2.00203647161542 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.277404054 | -15.334506970 | -0.057102917 |
| y | 20.018026949 | -22.247174080 | -2.229147130 |
| z | 30.087395097 | -29.685287190 | 0.402107908 |
| μ [Debye] | 5.759317416 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6312.30827675 | Eh |
| Dispersion correction | -0.12715238 | Eh |
| Final Single Point Energy | -6312.44370748 | Eh |
| CPCM Dielectric | -0.08708984 | Eh |
| Nuclear Repulsion | 5156.63641331 | Eh |
| Zero point vibrational energy | 0.40645601 | Eh |
| <S^2> | 8.753 | (expected value: 8.75) |
| Total enthalpy | -6312.0000784 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.06111808 | Eh |
| Rotational entropy | 0.01731828 | Eh |
| Translational entropy | 0.02131485 | Eh |
| Final entropy | 0.10144296 | Eh |
| Final Gibbs free energy | -6312.10152136 | Eh |
Report data
This HTML file
