GENERAL INFO
| Title: | /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494215 |
| 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 TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.424196 |
| C1 | C5 | 1.425967 |
| C1 | H6 | 1.081833 |
| C1 | Fe19 | 2.061600 |
| C2 | C3 | 1.439235 |
| C2 | H7 | 1.082098 |
| C2 | Fe19 | 2.045546 |
| C3 | C4 | 1.437831 |
| C3 | P20 | 1.820042 |
| C3 | Fe19 | 2.035508 |
| C4 | C5 | 1.425395 |
| C4 | Fe19 | 2.039340 |
| C4 | H8 | 1.080711 |
| C5 | H9 | 1.082173 |
| C5 | Fe19 | 2.056555 |
| C10 | C12 | 1.425418 |
| C10 | C11 | 1.426813 |
| C10 | H13 | 1.081876 |
| C10 | Fe19 | 2.057369 |
| C11 | H15 | 1.081928 |
| C11 | C14 | 1.426771 |
| C11 | Fe19 | 2.049743 |
| C12 | H17 | 1.081463 |
| C12 | C16 | 1.434149 |
| C12 | Fe19 | 2.056948 |
| C14 | C16 | 1.439177 |
| C14 | H18 | 1.082395 |
| C14 | Fe19 | 2.033884 |
| C16 | Fe19 | 2.045161 |
| C16 | P21 | 1.823745 |
| P20 | Ni66 | 2.175655 |
| P20 | C22 | 1.838857 |
| P20 | C33 | 1.832376 |
| P21 | C55 | 1.841210 |
| P21 | Ni66 | 2.214707 |
| P21 | C44 | 1.836727 |
| C22 | C24 | 1.394840 |
| C22 | C23 | 1.399836 |
| C23 | H26 | 1.086979 |
| C23 | C25 | 1.389753 |
| C24 | H28 | 1.085985 |
| C24 | C27 | 1.392375 |
| C25 | H30 | 1.086309 |
| C25 | C29 | 1.393989 |
| C27 | C29 | 1.390546 |
| C27 | H31 | 1.086366 |
| C29 | H32 | 1.086355 |
| C33 | C34 | 1.399866 |
| C33 | C35 | 1.394303 |
| C34 | H37 | 1.087309 |
| C34 | C36 | 1.388521 |
| C35 | H39 | 1.085353 |
| C35 | C38 | 1.391263 |
| C36 | H41 | 1.086325 |
| C36 | C40 | 1.393392 |
| C38 | C40 | 1.389620 |
| C38 | H42 | 1.085509 |
| C40 | H43 | 1.086134 |
| C44 | C45 | 1.398211 |
| C44 | C46 | 1.398387 |
| C45 | H48 | 1.087748 |
| C45 | C47 | 1.391004 |
| C46 | H50 | 1.086528 |
| C46 | C49 | 1.391181 |
| C47 | H52 | 1.086195 |
| C47 | C51 | 1.391965 |
| C49 | C51 | 1.392561 |
| C49 | H53 | 1.086263 |
| C51 | H54 | 1.086352 |
| C55 | C57 | 1.399838 |
| C55 | C56 | 1.396493 |
| C56 | C58 | 1.392042 |
| C56 | H59 | 1.085843 |
| C57 | H61 | 1.086273 |
| C57 | C60 | 1.390481 |
| C58 | H63 | 1.086314 |
| C58 | C62 | 1.391268 |
| C60 | C62 | 1.392312 |
| C60 | H64 | 1.086149 |
| C62 | H65 | 1.086244 |
| Ni66 | C78 | 2.102421 |
| Ni66 | C67 | 1.833614 |
| C67 | C80 | 1.408662 |
| C67 | C78 | 1.417178 |
| O68 | S69 | 1.521095 |
| S69 | C73 | 1.893623 |
| S69 | O72 | 1.464602 |
| S69 | O71 | 1.490791 |
| C70 | H74 | 1.088451 |
| C70 | C82 | 1.375966 |
| C70 | N84 | 1.357050 |
| C73 | F75 | 1.336698 |
| C73 | F76 | 1.344104 |
| C73 | F77 | 1.341749 |
| C78 | C82 | 1.415901 |
| C78 | H79 | 1.088663 |
| C80 | N84 | 1.321931 |
| C80 | H81 | 1.088222 |
| C82 | H83 | 1.087328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.03156714422948 | Eh |
| Nuclear Repulsion | 10475.46980936696491 | Eh |
| Electronic Energy | -16451.50137651119439 | Eh |
| One Electron Energy | -29127.31100692952168 | Eh |
| Two Electron Energy | 12675.80963041832911 | Eh |
| Potential Energy | -11935.49660439594663 | Eh |
| Kinetic Energy | 5959.46503725171806 | Eh |
| Virial Ratio | 2.00277986862729 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.915122266 | 7.265621539 | 1.350499273 |
| y | -40.204024770 | 36.715835885 | -3.488188885 |
| z | -7.434146323 | 7.411985372 | -0.022160951 |
| μ [Debye] | 9.507751996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.03156714 | Eh |
| Dispersion correction | -0.0634522 | Eh |
| Final Single Point Energy | -5976.04840019 | Eh |
| Nuclear Repulsion | 10475.46980937 | Eh |
| Zero point vibrational energy | 0.62008661 | Eh |
| Total enthalpy | -5975.37881253 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07901091 | Eh |
| Rotational entropy | 0.01847151 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11936824 | Eh |
| Final Gibbs free energy | -5975.49774415 | Eh |
Report data
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