GENERAL INFO
| Title: | /Ni_eta2_complexes/5-OTf Nidppf_e2_5OTf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494293 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H35F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081904 |
| C1 | Fe19 | 2.053608 |
| C1 | C5 | 1.425647 |
| C1 | C2 | 1.425231 |
| C2 | H7 | 1.082026 |
| C2 | Fe19 | 2.036423 |
| C2 | C3 | 1.437770 |
| C3 | Fe19 | 2.043836 |
| C3 | C4 | 1.434777 |
| C3 | P20 | 1.835109 |
| C4 | Fe19 | 2.057238 |
| C4 | H8 | 1.080847 |
| C4 | C5 | 1.426478 |
| C5 | Fe19 | 2.058937 |
| C5 | H9 | 1.082132 |
| C10 | C11 | 1.426805 |
| C10 | C12 | 1.427056 |
| C10 | H13 | 1.082139 |
| C10 | Fe19 | 2.056438 |
| C11 | C14 | 1.425995 |
| C11 | Fe19 | 2.059016 |
| C11 | H15 | 1.081854 |
| C12 | H17 | 1.081390 |
| C12 | C16 | 1.436245 |
| C12 | Fe19 | 2.042044 |
| C14 | H18 | 1.082669 |
| C14 | C16 | 1.438206 |
| C14 | Fe19 | 2.037686 |
| C16 | P21 | 1.821127 |
| C16 | Fe19 | 2.034541 |
| P20 | C33 | 1.840767 |
| P20 | Ni66 | 2.163231 |
| P20 | C22 | 1.840172 |
| P21 | C44 | 1.841762 |
| P21 | C55 | 1.841689 |
| P21 | Ni66 | 2.159722 |
| C22 | C23 | 1.396603 |
| C22 | C24 | 1.400562 |
| C23 | H26 | 1.085923 |
| C23 | C25 | 1.392456 |
| C24 | C27 | 1.389434 |
| C24 | H28 | 1.086974 |
| C25 | C29 | 1.390717 |
| C25 | H30 | 1.086235 |
| C27 | C29 | 1.393005 |
| C27 | H31 | 1.086432 |
| C29 | H32 | 1.086089 |
| C33 | C35 | 1.399119 |
| C33 | C34 | 1.395615 |
| C34 | H37 | 1.085935 |
| C34 | C36 | 1.392679 |
| C35 | C38 | 1.389412 |
| C35 | H39 | 1.087249 |
| C36 | H41 | 1.086030 |
| C36 | C40 | 1.390688 |
| C38 | H42 | 1.086369 |
| C38 | C40 | 1.394191 |
| C40 | H43 | 1.086406 |
| C44 | C46 | 1.395833 |
| C44 | C45 | 1.399817 |
| C45 | H48 | 1.087648 |
| C45 | C47 | 1.388222 |
| C46 | H50 | 1.086408 |
| C46 | C49 | 1.393742 |
| C47 | H52 | 1.086286 |
| C47 | C51 | 1.394153 |
| C49 | C51 | 1.390027 |
| C49 | H53 | 1.086401 |
| C51 | H54 | 1.086154 |
| C55 | C57 | 1.396199 |
| C55 | C56 | 1.398498 |
| C56 | H59 | 1.087357 |
| C56 | C58 | 1.390459 |
| C57 | H61 | 1.088156 |
| C57 | C60 | 1.392055 |
| C58 | C62 | 1.393660 |
| C58 | H63 | 1.086382 |
| C60 | H64 | 1.086315 |
| C60 | C62 | 1.391406 |
| C62 | H65 | 1.086383 |
| Ni66 | C68 | 1.969935 |
| Ni66 | C67 | 1.964048 |
| C67 | O79 | 1.454601 |
| C67 | C68 | 1.419742 |
| C67 | C69 | 1.513117 |
| C68 | H78 | 1.087586 |
| C68 | C70 | 1.518348 |
| C69 | H73 | 1.094124 |
| C69 | H72 | 1.101518 |
| C69 | C71 | 1.538047 |
| C70 | H75 | 1.095602 |
| C70 | H74 | 1.101165 |
| C70 | C71 | 1.543862 |
| C71 | H76 | 1.094372 |
| C71 | H77 | 1.098761 |
| O79 | S80 | 1.634779 |
| S80 | C83 | 1.899984 |
| S80 | O82 | 1.456208 |
| S80 | O81 | 1.458953 |
| C83 | F85 | 1.338498 |
| C83 | F86 | 1.335264 |
| C83 | F84 | 1.338303 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5923.11093586505376 | Eh |
| Nuclear Repulsion | 10227.82580026705364 | Eh |
| Electronic Energy | -16150.93673613210740 | Eh |
| One Electron Energy | -28560.75529255653964 | Eh |
| Two Electron Energy | 12409.81855642443224 | Eh |
| Potential Energy | -11829.32243041963193 | Eh |
| Kinetic Energy | 5906.21149455457817 | Eh |
| Virial Ratio | 2.00286129972251 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.987697438 | -13.147054093 | 2.840643345 |
| y | -21.308413551 | 20.654306858 | -0.654106693 |
| z | -4.524305044 | 3.984745869 | -0.539559175 |
| μ [Debye] | 7.535149038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5923.11093587 | Eh |
| Dispersion correction | -0.06177293 | Eh |
| Final Single Point Energy | -5923.12971643 | Eh |
| Nuclear Repulsion | 10227.82580027 | Eh |
| Zero point vibrational energy | 0.65074868 | Eh |
| Total enthalpy | -5922.43121531 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07929279 | Eh |
| Rotational entropy | 0.01850134 | Eh |
| Translational entropy | 0.02186719 | Eh |
| Final entropy | 0.11966132 | Eh |
| Final Gibbs free energy | -5922.55087663 | Eh |
Report data
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