GENERAL INFO
| Title: | /5c_TS/PhOTf Nidppf_5c_PhOTf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494199 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H33F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.423962 |
| C1 | H6 | 1.081855 |
| C1 | C5 | 1.426053 |
| C1 | Fe19 | 2.061399 |
| C2 | C3 | 1.439299 |
| C2 | H7 | 1.082001 |
| C2 | Fe19 | 2.044753 |
| C3 | C4 | 1.437719 |
| C3 | P20 | 1.819357 |
| C3 | Fe19 | 2.033840 |
| C4 | C5 | 1.425603 |
| C4 | H8 | 1.080825 |
| C4 | Fe19 | 2.038454 |
| C5 | H9 | 1.082189 |
| C5 | Fe19 | 2.056227 |
| C10 | C12 | 1.425459 |
| C10 | H13 | 1.081897 |
| C10 | C11 | 1.426973 |
| C10 | Fe19 | 2.057243 |
| C11 | H15 | 1.081945 |
| C11 | C14 | 1.426954 |
| C11 | Fe19 | 2.050544 |
| C12 | C16 | 1.434188 |
| C12 | Fe19 | 2.055841 |
| C12 | H17 | 1.081595 |
| C14 | C16 | 1.439163 |
| C14 | H18 | 1.082206 |
| C14 | Fe19 | 2.034919 |
| C16 | P21 | 1.825875 |
| C16 | Fe19 | 2.044743 |
| P20 | C33 | 1.832363 |
| P20 | Ni66 | 2.170648 |
| P20 | C22 | 1.839393 |
| P21 | C55 | 1.841236 |
| P21 | C44 | 1.837770 |
| P21 | Ni66 | 2.213673 |
| C22 | C24 | 1.395184 |
| C22 | C23 | 1.399669 |
| C23 | C25 | 1.390035 |
| C23 | H26 | 1.087021 |
| C24 | C27 | 1.392364 |
| C24 | H28 | 1.086314 |
| C25 | H30 | 1.086357 |
| C25 | C29 | 1.393908 |
| C27 | C29 | 1.390723 |
| C27 | H31 | 1.086416 |
| C29 | H32 | 1.086385 |
| C33 | C35 | 1.394639 |
| C33 | C34 | 1.399906 |
| C34 | C36 | 1.388683 |
| C34 | H37 | 1.087289 |
| C35 | H39 | 1.085517 |
| C35 | C38 | 1.390908 |
| C36 | C40 | 1.393339 |
| C36 | H41 | 1.086451 |
| C38 | C40 | 1.389581 |
| C38 | H42 | 1.085446 |
| C40 | H43 | 1.086143 |
| C44 | C46 | 1.398320 |
| C44 | C45 | 1.398523 |
| C45 | H48 | 1.087831 |
| C45 | C47 | 1.391042 |
| C46 | C49 | 1.391346 |
| C46 | H50 | 1.086557 |
| C47 | C51 | 1.392105 |
| C47 | H52 | 1.086282 |
| C49 | H53 | 1.086310 |
| C49 | C51 | 1.392490 |
| C51 | H54 | 1.086406 |
| C55 | C56 | 1.396634 |
| C55 | C57 | 1.399192 |
| C56 | C58 | 1.391737 |
| C56 | H59 | 1.086010 |
| C57 | C60 | 1.390965 |
| C57 | H61 | 1.086504 |
| C58 | H63 | 1.086355 |
| C58 | C62 | 1.391800 |
| C60 | H64 | 1.086165 |
| C60 | C62 | 1.392020 |
| C62 | H65 | 1.086301 |
| Ni66 | C67 | 1.836657 |
| Ni66 | C68 | 2.088480 |
| C67 | C69 | 1.403673 |
| C67 | C68 | 1.420705 |
| C68 | C71 | 1.418431 |
| C68 | H72 | 1.088695 |
| C69 | H74 | 1.085259 |
| C69 | C73 | 1.379530 |
| O70 | S75 | 1.522560 |
| C71 | C77 | 1.376989 |
| C71 | H76 | 1.087332 |
| C73 | H78 | 1.087057 |
| C73 | C77 | 1.411853 |
| S75 | C81 | 1.893983 |
| S75 | O80 | 1.464932 |
| S75 | O79 | 1.487542 |
| C77 | H82 | 1.085959 |
| C81 | F83 | 1.344246 |
| C81 | F84 | 1.337461 |
| C81 | F85 | 1.342143 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5959.99244400978023 | Eh |
| Nuclear Repulsion | 10438.20727829712087 | Eh |
| Electronic Energy | -16398.19972230690109 | Eh |
| One Electron Energy | -29031.66843512458581 | Eh |
| Two Electron Energy | 12633.46871281768472 | Eh |
| Potential Energy | -11902.96407206049116 | Eh |
| Kinetic Energy | 5942.97162805071184 | Eh |
| Virial Ratio | 2.00286402443497 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.886704749 | 5.841767942 | 0.955063193 |
| y | -40.758287296 | 37.258451107 | -3.499836189 |
| z | 8.693443726 | -8.283130189 | 0.410313537 |
| μ [Debye] | 9.279949682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5959.99244401 | Eh |
| Dispersion correction | -0.06396044 | Eh |
| Final Single Point Energy | -5960.0130111 | Eh |
| Nuclear Repulsion | 10438.2072783 | Eh |
| Zero point vibrational energy | 0.63189768 | Eh |
| Total enthalpy | -5959.33280862 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07924251 | Eh |
| Rotational entropy | 0.01847606 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.11960273 | Eh |
| Final Gibbs free energy | -5959.44885302 | Eh |
Report data
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