GENERAL INFO
| Title: | Cr_Tpm_3-SMe_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492425 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H32CrN12S6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N28 | 2.046752 |
| Cr1 | N16 | 2.050503 |
| Cr1 | N2 | 2.050669 |
| Cr1 | N15 | 2.046615 |
| Cr1 | N9 | 2.050339 |
| Cr1 | N27 | 2.050942 |
| N2 | C3 | 1.333794 |
| N2 | N5 | 1.368081 |
| C3 | C6 | 1.397564 |
| C3 | H4 | 1.079651 |
| N5 | C7 | 1.368665 |
| N5 | C8 | 1.442899 |
| C6 | C7 | 1.389763 |
| C6 | H44 | 1.076236 |
| C7 | S52 | 1.729823 |
| C8 | H40 | 1.092335 |
| C8 | N22 | 1.442792 |
| C8 | N21 | 1.444043 |
| N9 | C10 | 1.333767 |
| N9 | N12 | 1.367989 |
| C10 | H11 | 1.079636 |
| C10 | C41 | 1.397623 |
| N12 | C13 | 1.368776 |
| N12 | C14 | 1.442776 |
| C13 | S50 | 1.729807 |
| C13 | C41 | 1.389713 |
| C14 | H39 | 1.092330 |
| C14 | N33 | 1.442941 |
| C14 | N34 | 1.443993 |
| N15 | N21 | 1.370758 |
| N15 | C17 | 1.333211 |
| N16 | C18 | 1.333770 |
| N16 | N22 | 1.367976 |
| C17 | H19 | 1.079790 |
| C17 | C23 | 1.396738 |
| C18 | H20 | 1.079635 |
| C18 | C24 | 1.397618 |
| N21 | C25 | 1.366087 |
| N22 | C26 | 1.368783 |
| C23 | C25 | 1.391227 |
| C23 | H43 | 1.076229 |
| C24 | H47 | 1.076233 |
| C24 | C26 | 1.389713 |
| C25 | S51 | 1.729838 |
| C26 | S53 | 1.729803 |
| N27 | C29 | 1.333760 |
| N27 | N33 | 1.367974 |
| N28 | N34 | 1.370804 |
| N28 | C30 | 1.333201 |
| C29 | H31 | 1.079651 |
| C29 | C35 | 1.397603 |
| C30 | H32 | 1.079796 |
| C30 | C36 | 1.396725 |
| N33 | C37 | 1.368683 |
| N34 | C38 | 1.366081 |
| C35 | C37 | 1.389777 |
| C35 | H42 | 1.076235 |
| C36 | C38 | 1.391230 |
| C36 | H45 | 1.076226 |
| C37 | S48 | 1.729806 |
| C38 | S49 | 1.729827 |
| C41 | H46 | 1.076233 |
| S48 | C58 | 1.805535 |
| S49 | C62 | 1.805623 |
| S50 | C54 | 1.805527 |
| S51 | C70 | 1.805623 |
| S52 | C66 | 1.805531 |
| S53 | C74 | 1.805544 |
| C54 | H57 | 1.089271 |
| C54 | H55 | 1.089054 |
| C54 | H56 | 1.089066 |
| C58 | H60 | 1.089050 |
| C58 | H61 | 1.089274 |
| C58 | H59 | 1.089061 |
| C62 | H64 | 1.089282 |
| C62 | H65 | 1.089028 |
| C62 | H63 | 1.089028 |
| C66 | H69 | 1.089276 |
| C66 | H67 | 1.089050 |
| C66 | H68 | 1.089061 |
| C70 | H73 | 1.089281 |
| C70 | H72 | 1.089027 |
| C70 | H71 | 1.089031 |
| C74 | H77 | 1.089050 |
| C74 | H75 | 1.089270 |
| C74 | H76 | 1.089067 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5099.82947864820198 | Eh |
| Nuclear Repulsion | 8240.93653932054622 | Eh |
| Electronic Energy | -13340.76601796874820 | Eh |
| One Electron Energy | -23360.50971328381274 | Eh |
| Two Electron Energy | 10019.74369531506454 | Eh |
| Potential Energy | -10186.09320903211847 | Eh |
| Kinetic Energy | 5086.26373038391648 | Eh |
| Virial Ratio | 2.00266713426267 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000291694 | 0.000510414 | 0.000218719 |
| y | -0.002510997 | 0.002705605 | 0.000194608 |
| z | -0.001185260 | 0.001359474 | 0.000174214 |
| μ [Debye] | 0.000865933 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -5099.82947865 | Eh |
| Final Single Point Energy | -5099.85771265 | Eh |
| Nuclear Repulsion | 8240.93653932 | Eh |
| Zero point vibrational energy | 0.57956578 | Eh |
| <S^2> | 2.031 | (expected value: 2) |
| Total enthalpy | -5099.2305377 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.08018501 | Eh |
| Rotational entropy | 0.01849736 | Eh |
| Translational entropy | 0.02173802 | Eh |
| Final entropy | 0.12145768 | Eh |
| Final Gibbs free energy | -5099.35199538 | Eh |
Report data
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