GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B5_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494279 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H32F3FeNNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425632 |
| C1 | H6 | 1.081815 |
| C1 | Fe19 | 2.057608 |
| C1 | C5 | 1.426804 |
| C2 | C3 | 1.438584 |
| C2 | H7 | 1.082503 |
| C2 | Fe19 | 2.037146 |
| C3 | P20 | 1.819572 |
| C3 | C4 | 1.436061 |
| C3 | Fe19 | 2.038718 |
| C4 | Fe19 | 2.045024 |
| C4 | C5 | 1.426489 |
| C4 | H8 | 1.081280 |
| C5 | Fe19 | 2.056767 |
| C5 | H9 | 1.082147 |
| C10 | H13 | 1.081997 |
| C10 | C11 | 1.426818 |
| C10 | Fe19 | 2.056149 |
| C10 | C12 | 1.426238 |
| C11 | H15 | 1.081986 |
| C11 | C14 | 1.426629 |
| C11 | Fe19 | 2.050264 |
| C12 | Fe19 | 2.057425 |
| C12 | C16 | 1.433592 |
| C12 | H17 | 1.081747 |
| C14 | Fe19 | 2.036144 |
| C14 | H18 | 1.082065 |
| C14 | C16 | 1.438232 |
| C16 | P21 | 1.826091 |
| C16 | Fe19 | 2.050693 |
| P20 | Ni66 | 2.143046 |
| P20 | C33 | 1.838500 |
| P20 | C22 | 1.840961 |
| P21 | C55 | 1.839679 |
| P21 | C44 | 1.839497 |
| P21 | Ni66 | 2.179591 |
| C22 | C24 | 1.396910 |
| C22 | C23 | 1.398643 |
| C23 | C25 | 1.390537 |
| C23 | H26 | 1.087446 |
| C24 | H28 | 1.089011 |
| C24 | C27 | 1.392060 |
| C25 | H30 | 1.086417 |
| C25 | C29 | 1.393601 |
| C27 | C29 | 1.391483 |
| C27 | H31 | 1.086272 |
| C29 | H32 | 1.086380 |
| C33 | C35 | 1.396834 |
| C33 | C34 | 1.400898 |
| C34 | H37 | 1.087975 |
| C34 | C36 | 1.388831 |
| C35 | H39 | 1.086307 |
| C35 | C38 | 1.393070 |
| C36 | H41 | 1.086369 |
| C36 | C40 | 1.394269 |
| C38 | H42 | 1.086453 |
| C38 | C40 | 1.390720 |
| C40 | H43 | 1.086064 |
| C44 | C45 | 1.399633 |
| C44 | C46 | 1.398258 |
| C45 | C47 | 1.391341 |
| C45 | H48 | 1.089017 |
| C46 | H50 | 1.086654 |
| C46 | C49 | 1.391526 |
| C47 | C51 | 1.392329 |
| C47 | H52 | 1.086313 |
| C49 | C51 | 1.392491 |
| C49 | H53 | 1.086456 |
| C51 | H54 | 1.086433 |
| C55 | C56 | 1.396671 |
| C55 | C57 | 1.400151 |
| C56 | C58 | 1.392265 |
| C56 | H59 | 1.086171 |
| C57 | C60 | 1.389696 |
| C57 | H61 | 1.087768 |
| C58 | H63 | 1.086415 |
| C58 | C62 | 1.391910 |
| C60 | H64 | 1.085740 |
| C60 | C62 | 1.392060 |
| C62 | H65 | 1.086147 |
| Ni66 | N84 | 1.943025 |
| Ni66 | C69 | 2.009080 |
| C67 | C68 | 1.413970 |
| C67 | H73 | 1.084765 |
| C67 | C82 | 1.367108 |
| C68 | C71 | 1.366898 |
| C68 | O74 | 1.413490 |
| C69 | H70 | 1.091527 |
| C69 | N84 | 1.395468 |
| C69 | C82 | 1.431506 |
| C71 | H72 | 1.089104 |
| C71 | N84 | 1.363241 |
| O74 | S75 | 1.647818 |
| S75 | O77 | 1.453213 |
| S75 | C78 | 1.902774 |
| S75 | O76 | 1.455880 |
| C78 | F80 | 1.335508 |
| C78 | F79 | 1.334022 |
| C78 | F81 | 1.334183 |
| C82 | H83 | 1.086837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04205783631005 | Eh |
| Nuclear Repulsion | 9970.26667247624209 | Eh |
| Electronic Energy | -15946.30873031255214 | Eh |
| One Electron Energy | -28116.73247571022148 | Eh |
| Two Electron Energy | 12170.42374539766934 | Eh |
| Potential Energy | -11935.50621492027494 | Eh |
| Kinetic Energy | 5959.46415708396489 | Eh |
| Virial Ratio | 2.00278177707179 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.454212764 | -25.114335572 | 2.339877192 |
| y | -32.577819945 | 30.539851308 | -2.037968637 |
| z | -13.577554803 | 13.482066558 | -0.095488244 |
| μ [Debye] | 7.890823247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04205784 | Eh |
| Dispersion correction | -0.06087288 | Eh |
| Final Single Point Energy | -5976.06061531 | Eh |
| Nuclear Repulsion | 9970.26667248 | Eh |
| Zero point vibrational energy | 0.62143628 | Eh |
| Total enthalpy | -5975.38572968 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08024747 | Eh |
| Rotational entropy | 0.01869267 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12082596 | Eh |
| Final Gibbs free energy | -5975.50493808 | Eh |
Report data
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