GENERAL INFO
| Title: | /Homo_Heterometallics 2Ni_dimer |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494162 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C44H28F18N10Ni4O16 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 9 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C10 | 1.353348 |
| N1 | Ni117 | 2.095368 |
| N1 | C2 | 1.337862 |
| C2 | C4 | 1.392721 |
| C2 | H3 | 1.084174 |
| C4 | H5 | 1.084088 |
| C4 | C6 | 1.394757 |
| C6 | C8 | 1.391197 |
| C6 | H7 | 1.084898 |
| C8 | C10 | 1.396064 |
| C8 | H9 | 1.084337 |
| C10 | C11 | 1.454913 |
| C11 | C12 | 1.379265 |
| C11 | N16 | 1.378391 |
| C12 | N14 | 1.374957 |
| C12 | H13 | 1.077941 |
| N14 | C17 | 1.366026 |
| N14 | C15 | 1.407964 |
| C15 | N22 | 1.337760 |
| C15 | N16 | 1.324106 |
| N16 | Ni117 | 2.027871 |
| C17 | C19 | 1.363573 |
| C17 | H18 | 1.082038 |
| C19 | H20 | 1.080341 |
| C19 | C21 | 1.418841 |
| C21 | C23 | 1.465975 |
| C21 | N22 | 1.339148 |
| N22 | Ni118 | 2.092354 |
| C23 | N32 | 1.355437 |
| C23 | C24 | 1.396099 |
| C24 | C26 | 1.390731 |
| C24 | H25 | 1.081874 |
| C26 | C28 | 1.389500 |
| C26 | H27 | 1.084418 |
| C28 | C30 | 1.392379 |
| C28 | H29 | 1.083854 |
| C30 | H31 | 1.078915 |
| C30 | N32 | 1.338604 |
| N32 | Ni118 | 2.121520 |
| N33 | C42 | 1.353327 |
| N33 | Ni120 | 2.095195 |
| N33 | C34 | 1.337865 |
| C34 | C36 | 1.392714 |
| C34 | H35 | 1.084175 |
| C36 | H37 | 1.084089 |
| C36 | C38 | 1.394761 |
| C38 | H39 | 1.084898 |
| C38 | C40 | 1.391195 |
| C40 | C42 | 1.396067 |
| C40 | H41 | 1.084339 |
| C42 | C43 | 1.454905 |
| C43 | C44 | 1.379259 |
| C43 | N48 | 1.378385 |
| C44 | N46 | 1.374954 |
| C44 | H45 | 1.077943 |
| N46 | C47 | 1.407994 |
| N46 | C49 | 1.366034 |
| C47 | N54 | 1.337738 |
| C47 | N48 | 1.324134 |
| N48 | Ni120 | 2.028122 |
| C49 | C51 | 1.363574 |
| C49 | H50 | 1.082043 |
| C51 | C53 | 1.418843 |
| C51 | H52 | 1.080345 |
| C53 | C55 | 1.465996 |
| C53 | N54 | 1.339098 |
| N54 | Ni119 | 2.092784 |
| C55 | N64 | 1.355470 |
| C55 | C56 | 1.396078 |
| C56 | H57 | 1.081873 |
| C56 | C58 | 1.390734 |
| C58 | C60 | 1.389508 |
| C58 | H59 | 1.084417 |
| C60 | C62 | 1.392391 |
| C60 | H61 | 1.083856 |
| C62 | N64 | 1.338603 |
| C62 | H63 | 1.078950 |
| N64 | Ni119 | 2.121114 |
| O65 | Ni118 | 2.082139 |
| O65 | Ni117 | 2.044667 |
| O65 | H66 | 0.984659 |
| O65 | Ni119 | 2.081208 |
| O67 | Ni119 | 2.082919 |
| O67 | Ni120 | 2.044728 |
| O67 | H68 | 0.984652 |
| O67 | Ni118 | 2.081640 |
| C69 | F74 | 1.357571 |
| C69 | F75 | 1.366045 |
| C69 | F73 | 1.353570 |
| C69 | C70 | 1.565153 |
| C70 | O72 | 1.251339 |
| C70 | O71 | 1.253979 |
| O71 | Ni120 | 2.128818 |
| C76 | F81 | 1.361290 |
| C76 | F80 | 1.350375 |
| C76 | C77 | 1.560367 |
| C76 | F82 | 1.359179 |
| C77 | O78 | 1.256540 |
| C77 | O79 | 1.250960 |
| O78 | Ni118 | 2.059829 |
| O79 | Ni120 | 2.145984 |
| O83 | H85 | 0.969541 |
| O83 | H84 | 1.007107 |
| O83 | Ni119 | 2.109813 |
| O86 | Ni118 | 2.110218 |
| O86 | H88 | 1.007174 |
| O86 | H87 | 0.969541 |
| C89 | F95 | 1.357640 |
| C89 | F94 | 1.365994 |
| C89 | F93 | 1.353556 |
| C89 | C90 | 1.565156 |
| C90 | O91 | 1.251347 |
| C90 | O92 | 1.253938 |
| O92 | Ni117 | 2.128428 |
| C96 | F101 | 1.354790 |
| C96 | F102 | 1.365084 |
| C96 | F100 | 1.357067 |
| C96 | C97 | 1.563065 |
| C97 | O99 | 1.244072 |
| C97 | O98 | 1.265846 |
| O98 | Ni117 | 2.051526 |
| C103 | F109 | 1.359176 |
| C103 | C104 | 1.560384 |
| C103 | F108 | 1.350361 |
| C103 | F107 | 1.361295 |
| C104 | O105 | 1.250888 |
| C104 | O106 | 1.256646 |
| O105 | Ni117 | 2.146306 |
| O106 | Ni119 | 2.059079 |
| C110 | F116 | 1.357017 |
| C110 | F114 | 1.365164 |
| C110 | F115 | 1.354774 |
| C110 | C111 | 1.563088 |
| C111 | O113 | 1.244083 |
| C111 | O112 | 1.265826 |
| O112 | Ni120 | 2.051846 |
Solvation input
| CPCM Dielectric | -0.12613622859221Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| F | 1.7640 |
| Ni | 1.9560 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11278.90894437301904 | Eh |
| Nuclear Repulsion | 28204.45617738916189 | Eh |
| Electronic Energy | -39483.23898553358595 | Eh |
| One Electron Energy | -71938.42897926268051 | Eh |
| Two Electron Energy | 32455.18999372909457 | Eh |
| Potential Energy | -22527.70743211590161 | Eh |
| Kinetic Energy | 11248.79848774288257 | Eh |
| Virial Ratio | 2.00267677091584 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.018647100 | -0.011257756 | 0.007389344 |
| y | -0.004938890 | 0.007868466 | 0.002929575 |
| z | 0.021599800 | -0.009247869 | 0.012351931 |
| μ [Debye] | 0.037335458 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -11278.90894437 | Eh |
| Dispersion correction | -0.29989168 | Eh |
| Final Single Point Energy | -11279.20883605 | Eh |
| CPCM Dielectric | -0.12613623 | Eh |
| Nuclear Repulsion | 28204.45617739 | Eh |
| Zero point vibrational energy | 0.73076747 | Eh |
| <S^2> | 20.018 | (expected value: 20) |
| Total enthalpy | -11278.3876459 | Eh |
| Electronic entropy | 0.00207458 | Eh |
| Vibrational entropy | 0.15871679 | Eh |
| Rotational entropy | 0.019848 | Eh |
| Translational entropy | 0.02273418 | Eh |
| Final entropy | 0.20337355 | Eh |
| Final Gibbs free energy | -11278.59101946 | Eh |
Report data
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