GENERAL INFO
| Title: | Cr_Tpm_5-Me_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492391 |
| 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 | 2.120221 |
| Cr1 | N17 | 2.120310 |
| Cr1 | N16 | 2.120554 |
| Cr1 | N9 | 2.118554 |
| N2 | C3 | 1.336509 |
| N2 | N4 | 1.356178 |
| C3 | C56 | 1.485806 |
| C3 | C5 | 1.412058 |
| N4 | C6 | 1.360667 |
| N4 | C8 | 1.439010 |
| C5 | H47 | 1.078010 |
| C5 | C6 | 1.371658 |
| C6 | H7 | 1.079647 |
| C8 | H40 | 1.089511 |
| C8 | N20 | 1.446515 |
| C8 | N21 | 1.447288 |
| N9 | N11 | 1.363282 |
| N9 | C10 | 1.343263 |
| C10 | C12 | 1.407244 |
| C10 | C52 | 1.485226 |
| N11 | C13 | 1.355650 |
| N11 | C15 | 1.447403 |
| C12 | C13 | 1.371606 |
| C12 | H45 | 1.077705 |
| C13 | H14 | 1.079364 |
| C15 | H41 | 1.089527 |
| C15 | N33 | 1.446516 |
| C15 | N32 | 1.438990 |
| N16 | N20 | 1.363609 |
| N16 | C18 | 1.343167 |
| N17 | C19 | 1.343724 |
| N17 | N21 | 1.362905 |
| C18 | C22 | 1.407377 |
| C18 | C48 | 1.484933 |
| C19 | C23 | 1.406900 |
| C19 | C60 | 1.485116 |
| N20 | C24 | 1.355789 |
| N21 | C25 | 1.355570 |
| C22 | H44 | 1.077727 |
| C22 | C24 | 1.371400 |
| C23 | H43 | 1.077660 |
| C23 | C25 | 1.371938 |
| C24 | H26 | 1.079405 |
| C25 | H27 | 1.079361 |
| N28 | N32 | 1.355992 |
| N28 | C30 | 1.336780 |
| N29 | C31 | 1.342976 |
| N29 | N33 | 1.363655 |
| C30 | C68 | 1.485775 |
| C30 | C34 | 1.412122 |
| C31 | C35 | 1.407510 |
| C31 | C64 | 1.484814 |
| N32 | C36 | 1.360695 |
| N33 | C37 | 1.356021 |
| C34 | C36 | 1.371685 |
| C34 | H42 | 1.078100 |
| C35 | H46 | 1.077723 |
| C35 | C37 | 1.371210 |
| C36 | H38 | 1.079686 |
| C37 | H39 | 1.079397 |
| C48 | H49 | 1.091873 |
| C48 | H51 | 1.088070 |
| C48 | H50 | 1.093247 |
| C52 | H55 | 1.091600 |
| C52 | H54 | 1.088355 |
| C52 | H53 | 1.093399 |
| C56 | H59 | 1.091978 |
| C56 | H57 | 1.090595 |
| C56 | H58 | 1.093113 |
| C60 | H63 | 1.093706 |
| C60 | H62 | 1.088860 |
| C60 | H61 | 1.090705 |
| C64 | H66 | 1.092793 |
| C64 | H67 | 1.087825 |
| C64 | H65 | 1.092576 |
| C68 | H70 | 1.092133 |
| C68 | H69 | 1.090514 |
| C68 | H71 | 1.093117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2709.20191041065209 | Eh |
| Nuclear Repulsion | 5865.33253692663220 | Eh |
| Electronic Energy | -8574.53444733728429 | Eh |
| One Electron Energy | -15317.05741072753881 | Eh |
| Two Electron Energy | 6742.52296339025452 | Eh |
| Potential Energy | -5419.00241300996640 | Eh |
| Kinetic Energy | 2709.80050259931431 | Eh |
| Virial Ratio | 1.99977910101202 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.084307043 | -0.081041555 | 0.003265488 |
| y | 0.121269853 | -0.114509681 | 0.006760172 |
| z | -0.031571073 | 0.026626120 | -0.004944953 |
| μ [Debye] | 0.022850170 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2709.20191041 | Eh |
| Final Single Point Energy | -2710.79493313 | Eh |
| Nuclear Repulsion | 5865.33253693 | Eh |
| Zero point vibrational energy | 0.57239759 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -2710.18417966 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.06244073 | Eh |
| Rotational entropy | 0.01742835 | Eh |
| Translational entropy | 0.0213228 | Eh |
| Final entropy | 0.10271148 | Eh |
| Final Gibbs free energy | -2710.28689115 | Eh |
Report data
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