GENERAL INFO
| Title: | /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494350 |
| 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 Restricted |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.425498 |
| C1 | C2 | 1.425202 |
| C1 | H6 | 1.081764 |
| C1 | Fe19 | 2.058781 |
| C2 | H7 | 1.082417 |
| C2 | C3 | 1.439523 |
| C2 | Fe19 | 2.032775 |
| C3 | P20 | 1.822249 |
| C3 | Fe19 | 2.030877 |
| C3 | C4 | 1.437847 |
| C4 | C5 | 1.425768 |
| C4 | Fe19 | 2.041594 |
| C4 | H8 | 1.080769 |
| C5 | Fe19 | 2.060330 |
| C5 | H9 | 1.082021 |
| C10 | Fe19 | 2.061162 |
| C10 | C12 | 1.426021 |
| C10 | C11 | 1.426178 |
| C10 | H13 | 1.081939 |
| C11 | Fe19 | 2.060709 |
| C11 | C14 | 1.424549 |
| C11 | H15 | 1.081665 |
| C12 | Fe19 | 2.042924 |
| C12 | H17 | 1.081104 |
| C12 | C16 | 1.437488 |
| C14 | Fe19 | 2.032582 |
| C14 | C16 | 1.440136 |
| C14 | H18 | 1.082465 |
| C16 | Fe19 | 2.025591 |
| C16 | P21 | 1.811348 |
| P20 | C22 | 1.826990 |
| P20 | Ni66 | 2.163063 |
| P20 | C33 | 1.833741 |
| P21 | C55 | 1.834655 |
| P21 | C44 | 1.838908 |
| P21 | Ni66 | 2.216926 |
| C22 | C23 | 1.398427 |
| C22 | C24 | 1.395180 |
| C23 | H26 | 1.087053 |
| C23 | C25 | 1.389784 |
| C24 | H28 | 1.087225 |
| C24 | C27 | 1.390351 |
| C25 | H30 | 1.086118 |
| C25 | C29 | 1.392840 |
| C27 | H31 | 1.085646 |
| C27 | C29 | 1.390787 |
| C29 | H32 | 1.086142 |
| C33 | C34 | 1.397428 |
| C33 | C35 | 1.399053 |
| C34 | C36 | 1.390742 |
| C34 | H37 | 1.084978 |
| C35 | H39 | 1.086305 |
| C35 | C38 | 1.390587 |
| C36 | C40 | 1.391091 |
| C36 | H41 | 1.085424 |
| C38 | H42 | 1.086240 |
| C38 | C40 | 1.392766 |
| C40 | H43 | 1.086171 |
| C44 | C45 | 1.400400 |
| C44 | C46 | 1.396190 |
| C45 | H48 | 1.088140 |
| C45 | C47 | 1.388840 |
| C46 | C49 | 1.392939 |
| C46 | H50 | 1.086135 |
| C47 | H52 | 1.086007 |
| C47 | C51 | 1.393509 |
| C49 | H53 | 1.086218 |
| C49 | C51 | 1.390410 |
| C51 | H54 | 1.086125 |
| C55 | C56 | 1.398289 |
| C55 | C57 | 1.396540 |
| C56 | C58 | 1.389532 |
| C56 | H59 | 1.087500 |
| C57 | H61 | 1.089742 |
| C57 | C60 | 1.391948 |
| C58 | C62 | 1.393825 |
| C58 | H63 | 1.086194 |
| C60 | H64 | 1.086006 |
| C60 | C62 | 1.390838 |
| C62 | H65 | 1.086241 |
| Ni66 | C69 | 1.809808 |
| Ni66 | C68 | 2.133184 |
| C67 | C82 | 1.408226 |
| C67 | H71 | 1.089797 |
| C67 | N84 | 1.323806 |
| C68 | C69 | 1.408291 |
| C68 | N84 | 1.361595 |
| C68 | H70 | 1.093718 |
| C69 | C80 | 1.392302 |
| O72 | S73 | 1.521460 |
| S73 | O74 | 1.473779 |
| S73 | C76 | 1.890952 |
| S73 | O75 | 1.471621 |
| C76 | F79 | 1.340836 |
| C76 | F78 | 1.344737 |
| C76 | F77 | 1.347277 |
| C80 | H81 | 1.085098 |
| C80 | C82 | 1.383129 |
| C82 | H83 | 1.086559 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.00852841808955 | Eh |
| Nuclear Repulsion | 10290.74326389379712 | Eh |
| Electronic Energy | -16266.75179231188667 | Eh |
| One Electron Energy | -28757.63686431150563 | Eh |
| Two Electron Energy | 12490.88507199961896 | Eh |
| Potential Energy | -11935.52355275511218 | Eh |
| Kinetic Energy | 5959.51502433702353 | Eh |
| Virial Ratio | 2.00276759166035 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.928161781 | -24.053867006 | 4.874294775 |
| y | 5.669642335 | -5.697350232 | -0.027707897 |
| z | -12.564542224 | 10.189882042 | -2.374660183 |
| μ [Debye] | 13.781732890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.00852842 | Eh |
| Dispersion correction | -0.06192531 | Eh |
| Final Single Point Energy | -5976.04013684 | Eh |
| Nuclear Repulsion | 10290.74326389 | Eh |
| Zero point vibrational energy | 0.61993317 | Eh |
| Total enthalpy | -5975.35658347 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07994669 | Eh |
| Rotational entropy | 0.01855258 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12038509 | Eh |
| Final Gibbs free energy | -5975.47706967 | Eh |
Report data
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