GENERAL INFO
| Title: | Cr_Tpm_3-SMe_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492424 |
| 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 | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N17 | 2.080425 |
| Cr1 | N29 | 2.079003 |
| Cr1 | N16 | 2.095546 |
| Cr1 | N9 | 2.095703 |
| N2 | C3 | 1.329342 |
| N2 | N5 | 1.364318 |
| C3 | C6 | 1.401267 |
| C3 | H4 | 1.080401 |
| N5 | C7 | 1.372394 |
| N5 | C8 | 1.439459 |
| C6 | C7 | 1.386372 |
| C6 | H47 | 1.076637 |
| C7 | S48 | 1.733254 |
| C8 | H40 | 1.094219 |
| C8 | N22 | 1.443604 |
| C8 | N23 | 1.450183 |
| N9 | C10 | 1.331927 |
| N9 | N12 | 1.366220 |
| C10 | H11 | 1.079896 |
| C10 | C13 | 1.395994 |
| N12 | C15 | 1.443568 |
| N12 | C14 | 1.367894 |
| C13 | C14 | 1.390224 |
| C13 | H45 | 1.076100 |
| C14 | S53 | 1.729470 |
| C15 | H41 | 1.094324 |
| C15 | N35 | 1.450045 |
| C15 | N34 | 1.439673 |
| N16 | C18 | 1.331905 |
| N16 | N22 | 1.366098 |
| N17 | N23 | 1.366721 |
| N17 | C19 | 1.333496 |
| C18 | H20 | 1.079914 |
| C18 | C24 | 1.396310 |
| C19 | H21 | 1.079934 |
| C19 | C25 | 1.394826 |
| N22 | C26 | 1.367886 |
| N23 | C27 | 1.367752 |
| C24 | H44 | 1.076252 |
| C24 | C26 | 1.390106 |
| C25 | H43 | 1.076130 |
| C25 | C27 | 1.390719 |
| C26 | S49 | 1.729708 |
| C27 | S50 | 1.729247 |
| N28 | C30 | 1.329521 |
| N28 | N34 | 1.364352 |
| N29 | N35 | 1.366876 |
| N29 | C31 | 1.333467 |
| C30 | H32 | 1.080378 |
| C30 | C36 | 1.401158 |
| C31 | H33 | 1.079898 |
| C31 | C37 | 1.394660 |
| N34 | C38 | 1.372316 |
| N35 | C39 | 1.367911 |
| C36 | H42 | 1.076634 |
| C36 | C38 | 1.386410 |
| C37 | C39 | 1.390743 |
| C37 | H46 | 1.076122 |
| C38 | S52 | 1.733088 |
| C39 | S51 | 1.729142 |
| S48 | C70 | 1.807416 |
| S49 | C74 | 1.806290 |
| S50 | C66 | 1.805816 |
| S51 | C62 | 1.805826 |
| S52 | C54 | 1.807605 |
| S53 | C58 | 1.806383 |
| C54 | H57 | 1.089344 |
| C54 | H56 | 1.088877 |
| C54 | H55 | 1.088912 |
| C58 | H60 | 1.088978 |
| C58 | H59 | 1.089315 |
| C58 | H61 | 1.088928 |
| C62 | H65 | 1.089356 |
| C62 | H63 | 1.089004 |
| C62 | H64 | 1.088978 |
| C66 | H68 | 1.088965 |
| C66 | H69 | 1.089361 |
| C66 | H67 | 1.089023 |
| C70 | H73 | 1.088919 |
| C70 | H72 | 1.089393 |
| C70 | H71 | 1.088914 |
| C74 | H75 | 1.089372 |
| C74 | H76 | 1.088991 |
| C74 | H77 | 1.088873 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5098.33969963841082 | Eh |
| Nuclear Repulsion | 8739.35852436267123 | Eh |
| Electronic Energy | -13837.69822400108205 | Eh |
| One Electron Energy | -24345.60230679233791 | Eh |
| Two Electron Energy | 10507.90408279125586 | Eh |
| Potential Energy | -10198.41014413598168 | Eh |
| Kinetic Energy | 5100.07044449757177 | Eh |
| Virial Ratio | 1.99966064295033 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.418514477 | -0.322842186 | 0.095672291 |
| y | -0.073501464 | 0.043994403 | -0.029507060 |
| z | 0.024171590 | -0.018729565 | 0.005442025 |
| μ [Debye] | 0.254858438 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -5098.33969964 | Eh |
| Final Single Point Energy | -5099.85466632 | Eh |
| Nuclear Repulsion | 8739.35852436 | Eh |
| Zero point vibrational energy | 0.57854302 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -5099.22754115 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.08289253 | Eh |
| Rotational entropy | 0.01854715 | Eh |
| Translational entropy | 0.02173802 | Eh |
| Final entropy | 0.1246973 | Eh |
| Final Gibbs free energy | -5099.35223845 | Eh |
Report data
This HTML file
