GENERAL INFO
| Title: | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494405 |
| 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 | C5 | 1.426586 |
| C1 | C2 | 1.424774 |
| C1 | H6 | 1.081722 |
| C1 | Fe19 | 2.060711 |
| C2 | H7 | 1.082537 |
| C2 | C3 | 1.440361 |
| C2 | Fe19 | 2.034461 |
| C3 | P20 | 1.812822 |
| C3 | C4 | 1.437223 |
| C3 | Fe19 | 2.027649 |
| C4 | C5 | 1.426288 |
| C4 | H8 | 1.081092 |
| C4 | Fe19 | 2.041797 |
| C5 | H9 | 1.082072 |
| C5 | Fe19 | 2.059971 |
| C10 | C12 | 1.425643 |
| C10 | C11 | 1.425130 |
| C10 | H13 | 1.082014 |
| C10 | Fe19 | 2.059689 |
| C11 | Fe19 | 2.056705 |
| C11 | C14 | 1.425257 |
| C11 | H15 | 1.081793 |
| C12 | H17 | 1.080929 |
| C12 | Fe19 | 2.044944 |
| C12 | C16 | 1.437600 |
| C14 | H18 | 1.081543 |
| C14 | Fe19 | 2.032341 |
| C14 | C16 | 1.439476 |
| C16 | Fe19 | 2.037617 |
| C16 | P21 | 1.826827 |
| P20 | C33 | 1.836967 |
| P20 | C22 | 1.836665 |
| P20 | Ni66 | 2.191311 |
| P21 | C55 | 1.836336 |
| P21 | Ni66 | 2.154552 |
| P21 | C44 | 1.837430 |
| C22 | C23 | 1.398494 |
| C22 | C24 | 1.396898 |
| C23 | H26 | 1.087444 |
| C23 | C25 | 1.390073 |
| C24 | H28 | 1.089558 |
| C24 | C27 | 1.391915 |
| C25 | H30 | 1.086319 |
| C25 | C29 | 1.393995 |
| C27 | C29 | 1.391088 |
| C27 | H31 | 1.085880 |
| C29 | H32 | 1.086326 |
| C33 | C35 | 1.395439 |
| C33 | C34 | 1.400094 |
| C34 | H37 | 1.088179 |
| C34 | C36 | 1.388643 |
| C35 | H39 | 1.086706 |
| C35 | C38 | 1.393382 |
| C36 | C40 | 1.394226 |
| C36 | H41 | 1.086397 |
| C38 | H42 | 1.086295 |
| C38 | C40 | 1.390445 |
| C40 | H43 | 1.086166 |
| C44 | C45 | 1.397171 |
| C44 | C46 | 1.396777 |
| C45 | C47 | 1.389180 |
| C45 | H48 | 1.086145 |
| C46 | H50 | 1.085901 |
| C46 | C49 | 1.389985 |
| C47 | H52 | 1.085994 |
| C47 | C51 | 1.390778 |
| C49 | H53 | 1.086095 |
| C49 | C51 | 1.390876 |
| C51 | H54 | 1.085703 |
| C55 | C56 | 1.399277 |
| C55 | C57 | 1.395993 |
| C56 | C58 | 1.389725 |
| C56 | H59 | 1.087247 |
| C57 | H61 | 1.088707 |
| C57 | C60 | 1.392372 |
| C58 | C62 | 1.393986 |
| C58 | H63 | 1.086305 |
| C60 | H64 | 1.086094 |
| C60 | C62 | 1.390657 |
| C62 | H65 | 1.086376 |
| Ni66 | C68 | 1.900283 |
| Ni66 | N84 | 1.898949 |
| C67 | C82 | 1.370445 |
| C67 | C72 | 1.415532 |
| C67 | H69 | 1.086751 |
| C68 | C82 | 1.419527 |
| C68 | O74 | 1.759930 |
| C68 | N84 | 1.331404 |
| C70 | H71 | 1.086869 |
| C70 | N84 | 1.359263 |
| C70 | C72 | 1.371836 |
| C72 | H73 | 1.084291 |
| O74 | S75 | 1.565682 |
| S75 | O77 | 1.463951 |
| S75 | C78 | 1.894893 |
| S75 | O76 | 1.463072 |
| C78 | F81 | 1.338971 |
| C78 | F80 | 1.341377 |
| C78 | F79 | 1.346321 |
| C82 | H83 | 1.084031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.00046872076018 | Eh |
| Nuclear Repulsion | 10283.36168676441594 | Eh |
| Electronic Energy | -16259.36215548517612 | Eh |
| One Electron Energy | -28743.61372369869423 | Eh |
| Two Electron Energy | 12484.25156821351811 | Eh |
| Potential Energy | -11935.15092137848296 | Eh |
| Kinetic Energy | 5959.15045265772278 | Eh |
| Virial Ratio | 2.00282758695168 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.430290894 | -17.408707822 | 4.021583072 |
| y | 14.782681359 | -13.997717700 | 0.784963659 |
| z | -3.144895440 | 3.832543950 | 0.687648510 |
| μ [Debye] | 10.560599863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.00046872 | Eh |
| Dispersion correction | -0.06250263 | Eh |
| Final Single Point Energy | -5976.06233515 | Eh |
| Nuclear Repulsion | 10283.36168676 | Eh |
| Zero point vibrational energy | 0.62053764 | Eh |
| Total enthalpy | -5975.34837922 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07942277 | Eh |
| Rotational entropy | 0.0184792 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11978779 | Eh |
| Final Gibbs free energy | -5975.464624 | Eh |
Report data
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