GENERAL INFO
| Title: | Cr_Tpm_3-Me_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492398 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H32CrN12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N29 | 2.093595 |
| Cr1 | N17 | 2.093999 |
| Cr1 | N9 | 2.082524 |
| Cr1 | N16 | 2.082703 |
| N2 | C3 | 1.328718 |
| N2 | N5 | 1.359233 |
| C3 | C6 | 1.402979 |
| C3 | H4 | 1.080126 |
| N5 | C8 | 1.441344 |
| N5 | C7 | 1.371400 |
| C6 | H47 | 1.077846 |
| C6 | C7 | 1.378867 |
| C7 | C48 | 1.484984 |
| C8 | N23 | 1.448139 |
| C8 | H40 | 1.088828 |
| C8 | N22 | 1.451509 |
| N9 | C10 | 1.333604 |
| N9 | N12 | 1.361248 |
| C10 | H11 | 1.079633 |
| C10 | C13 | 1.396636 |
| N12 | C14 | 1.366392 |
| N12 | C15 | 1.451474 |
| C13 | C14 | 1.382122 |
| C13 | H45 | 1.077538 |
| C14 | C68 | 1.483752 |
| C15 | H41 | 1.088848 |
| C15 | N35 | 1.448184 |
| C15 | N34 | 1.441190 |
| N16 | C18 | 1.333583 |
| N16 | N22 | 1.361230 |
| N17 | N23 | 1.361072 |
| N17 | C19 | 1.332698 |
| C18 | C24 | 1.396705 |
| C18 | H20 | 1.079612 |
| C19 | H21 | 1.079594 |
| C19 | C25 | 1.397483 |
| N22 | C26 | 1.366518 |
| N23 | C27 | 1.366572 |
| C24 | H44 | 1.077570 |
| C24 | C26 | 1.382058 |
| C25 | H43 | 1.077596 |
| C25 | C27 | 1.381859 |
| C26 | C52 | 1.483967 |
| C27 | C56 | 1.483897 |
| N28 | C30 | 1.328642 |
| N28 | N34 | 1.359544 |
| N29 | C31 | 1.332810 |
| N29 | N35 | 1.361009 |
| C30 | H32 | 1.080158 |
| C30 | C36 | 1.403185 |
| C31 | H33 | 1.079609 |
| C31 | C37 | 1.397449 |
| N34 | C38 | 1.371607 |
| N35 | C39 | 1.366473 |
| C36 | H42 | 1.077944 |
| C36 | C38 | 1.378792 |
| C37 | C39 | 1.381910 |
| C37 | H46 | 1.077573 |
| C38 | C64 | 1.485062 |
| C39 | C60 | 1.483941 |
| C48 | H50 | 1.088760 |
| C48 | H49 | 1.093756 |
| C48 | H51 | 1.093816 |
| C52 | H53 | 1.093926 |
| C52 | H55 | 1.088727 |
| C52 | H54 | 1.093303 |
| C56 | H57 | 1.093810 |
| C56 | H58 | 1.093688 |
| C56 | H59 | 1.088557 |
| C60 | H63 | 1.088662 |
| C60 | H61 | 1.093752 |
| C60 | H62 | 1.093902 |
| C64 | H67 | 1.093736 |
| C64 | H65 | 1.088847 |
| C64 | H66 | 1.093822 |
| C68 | H71 | 1.093674 |
| C68 | H70 | 1.088484 |
| C68 | H69 | 1.093050 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2709.21427288530231 | Eh |
| Nuclear Repulsion | 5614.57887930211564 | Eh |
| Electronic Energy | -8323.79315218741795 | Eh |
| One Electron Energy | -14817.40992641824050 | Eh |
| Two Electron Energy | 6493.61677423082256 | Eh |
| Potential Energy | -5418.84711725371744 | Eh |
| Kinetic Energy | 2709.63284436841514 | Eh |
| Virial Ratio | 1.99984552464959 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.511873513 | 0.416452429 | -0.095421083 |
| y | 0.201397946 | -0.154572458 | 0.046825487 |
| z | -0.007309809 | 0.008169094 | 0.000859285 |
| μ [Debye] | 0.270179471 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2709.21427289 | Eh |
| Final Single Point Energy | -2710.7993983 | Eh |
| Nuclear Repulsion | 5614.5788793 | Eh |
| Zero point vibrational energy | 0.57312015 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -2710.1879574 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.0627585 | Eh |
| Rotational entropy | 0.01762902 | Eh |
| Translational entropy | 0.0213228 | Eh |
| Final entropy | 0.10322991 | Eh |
| Final Gibbs free energy | -2710.29118731 | Eh |
Report data
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