GENERAL INFO
| Title: | Cr_Tpm_3-F_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492426 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H14CrF6N12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N32 | 2.097378 |
| Cr1 | N18 | 2.097640 |
| Cr1 | N17 | 2.096915 |
| Cr1 | N10 | 2.096886 |
| N2 | N5 | 1.364037 |
| N2 | C3 | 1.331851 |
| C3 | H4 | 1.080165 |
| C3 | C6 | 1.406457 |
| N5 | C7 | 1.361196 |
| N5 | C9 | 1.435897 |
| C6 | C7 | 1.368089 |
| C6 | H50 | 1.076966 |
| C7 | F8 | 1.309595 |
| C9 | N24 | 1.445952 |
| C9 | H46 | 1.092538 |
| C9 | N23 | 1.446288 |
| N10 | C11 | 1.336076 |
| N10 | N13 | 1.365039 |
| C11 | H12 | 1.079764 |
| C11 | C47 | 1.400204 |
| N13 | C14 | 1.357141 |
| N13 | C16 | 1.446361 |
| C14 | F15 | 1.305182 |
| C14 | C47 | 1.371612 |
| C16 | N37 | 1.435787 |
| C16 | N38 | 1.445987 |
| C16 | H45 | 1.092545 |
| N17 | N23 | 1.365083 |
| N17 | C19 | 1.336068 |
| N18 | C20 | 1.335944 |
| N18 | N24 | 1.364993 |
| C19 | H21 | 1.079765 |
| C19 | C25 | 1.400187 |
| C20 | C26 | 1.400291 |
| C20 | H22 | 1.079758 |
| N23 | C27 | 1.357140 |
| N24 | C28 | 1.357179 |
| C25 | C27 | 1.371592 |
| C25 | H49 | 1.076893 |
| C26 | C28 | 1.371584 |
| C26 | H53 | 1.076889 |
| C27 | F29 | 1.305193 |
| C28 | F30 | 1.305204 |
| N31 | C33 | 1.331814 |
| N31 | N37 | 1.364056 |
| N32 | C34 | 1.335987 |
| N32 | N38 | 1.364995 |
| C33 | H35 | 1.080163 |
| C33 | C39 | 1.406490 |
| C34 | H36 | 1.079762 |
| C34 | C40 | 1.400250 |
| N37 | C41 | 1.361223 |
| N38 | C42 | 1.357167 |
| C39 | C41 | 1.368053 |
| C39 | H48 | 1.076962 |
| C40 | H51 | 1.076890 |
| C40 | C42 | 1.371588 |
| C41 | F43 | 1.309633 |
| C42 | F44 | 1.305204 |
| C47 | H52 | 1.076889 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3069.88076290906611 | Eh |
| Nuclear Repulsion | 5587.03262447017914 | Eh |
| Electronic Energy | -8656.91338737924525 | Eh |
| One Electron Energy | -15275.58903518119405 | Eh |
| Two Electron Energy | 6618.67564780194880 | Eh |
| Potential Energy | -6136.06349614348164 | Eh |
| Kinetic Energy | 3066.18273323441554 | Eh |
| Virial Ratio | 2.00120606956479 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.003072267 | -0.004480135 | -0.007552402 |
| y | 0.004995468 | 0.002270101 | 0.007265569 |
| z | -0.003720603 | 0.004989345 | 0.001268743 |
| μ [Debye] | 0.026832164 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3069.88076291 | Eh |
| Final Single Point Energy | -3070.32874393 | Eh |
| Nuclear Repulsion | 5587.03262447 | Eh |
| Zero point vibrational energy | 0.36005692 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -3069.93538952 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05347134 | Eh |
| Rotational entropy | 0.01769736 | Eh |
| Translational entropy | 0.02138122 | Eh |
| Final entropy | 0.09406952 | Eh |
| Final Gibbs free energy | -3070.02945903 | Eh |
Report data
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