GENERAL INFO
| Title: | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494403 |
| 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 | 1.424517 |
| C1 | H6 | 1.081668 |
| C1 | Fe19 | 2.061624 |
| C1 | C5 | 1.426357 |
| C2 | H7 | 1.082242 |
| C2 | C3 | 1.440681 |
| C2 | Fe19 | 2.034594 |
| C3 | P20 | 1.811020 |
| C3 | Fe19 | 2.027412 |
| C3 | C4 | 1.437004 |
| C4 | Fe19 | 2.041469 |
| C4 | H8 | 1.081088 |
| C4 | C5 | 1.426116 |
| C5 | Fe19 | 2.060067 |
| C5 | H9 | 1.082030 |
| C10 | Fe19 | 2.059445 |
| C10 | H13 | 1.082017 |
| C10 | C11 | 1.426125 |
| C10 | C12 | 1.425559 |
| C11 | Fe19 | 2.055498 |
| C11 | C14 | 1.425569 |
| C11 | H15 | 1.081901 |
| C12 | H17 | 1.081338 |
| C12 | Fe19 | 2.049185 |
| C12 | C16 | 1.436249 |
| C14 | Fe19 | 2.032748 |
| C14 | C16 | 1.439141 |
| C14 | H18 | 1.081814 |
| C16 | Fe19 | 2.037610 |
| C16 | P21 | 1.823241 |
| P20 | C22 | 1.831320 |
| P20 | C33 | 1.836510 |
| P20 | Ni66 | 2.210350 |
| P21 | C55 | 1.838083 |
| P21 | Ni66 | 2.168224 |
| P21 | C44 | 1.835923 |
| C22 | C23 | 1.399123 |
| C22 | C24 | 1.397354 |
| C23 | H26 | 1.087387 |
| C23 | C25 | 1.389536 |
| C24 | H28 | 1.089779 |
| C24 | C27 | 1.392113 |
| C25 | H30 | 1.086254 |
| C25 | C29 | 1.394209 |
| C27 | C29 | 1.390716 |
| C27 | H31 | 1.085420 |
| C29 | H32 | 1.086298 |
| C33 | C34 | 1.400019 |
| C33 | C35 | 1.395845 |
| C34 | C36 | 1.389210 |
| C34 | H37 | 1.087984 |
| C35 | H39 | 1.086687 |
| C35 | C38 | 1.392664 |
| C36 | C40 | 1.393558 |
| C36 | H41 | 1.086171 |
| C38 | H42 | 1.086295 |
| C38 | C40 | 1.390968 |
| C40 | H43 | 1.086090 |
| C44 | C45 | 1.399583 |
| C44 | C46 | 1.397033 |
| C45 | C47 | 1.387742 |
| C45 | H48 | 1.085101 |
| C46 | C49 | 1.392672 |
| C46 | H50 | 1.085347 |
| C47 | H52 | 1.085631 |
| C47 | C51 | 1.392709 |
| C49 | H53 | 1.086309 |
| C49 | C51 | 1.390118 |
| C51 | H54 | 1.086248 |
| C55 | C56 | 1.397566 |
| C55 | C57 | 1.395678 |
| C56 | C58 | 1.390340 |
| C56 | H59 | 1.087159 |
| C57 | H61 | 1.088928 |
| C57 | C60 | 1.391267 |
| C58 | C62 | 1.393197 |
| C58 | H63 | 1.086233 |
| C60 | H64 | 1.086225 |
| C60 | C62 | 1.391364 |
| C62 | H65 | 1.086360 |
| Ni66 | C68 | 1.819752 |
| Ni66 | C69 | 2.096405 |
| C67 | N84 | 1.331951 |
| C67 | H70 | 1.088141 |
| C67 | C73 | 1.401167 |
| C68 | N84 | 1.297703 |
| C68 | C69 | 1.431882 |
| C69 | C71 | 1.406273 |
| C69 | H75 | 1.086088 |
| C71 | H72 | 1.087412 |
| C71 | C73 | 1.386771 |
| C73 | H74 | 1.084814 |
| O76 | S77 | 1.529172 |
| S77 | C80 | 1.894586 |
| S77 | O78 | 1.466368 |
| S77 | O79 | 1.471086 |
| C80 | F83 | 1.338348 |
| C80 | F82 | 1.356988 |
| C80 | F81 | 1.345386 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94148353170385 | Eh |
| Nuclear Repulsion | 10288.47219659550319 | Eh |
| Electronic Energy | -16264.41368012720704 | Eh |
| One Electron Energy | -28752.64182361681014 | Eh |
| Two Electron Energy | 12488.22814348960310 | Eh |
| Potential Energy | -11935.23751252669354 | Eh |
| Kinetic Energy | 5959.29602899498968 | Eh |
| Virial Ratio | 2.00279319141988 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.136050572 | -18.420527790 | 4.715522782 |
| y | 12.507269229 | -11.444806974 | 1.062462255 |
| z | -4.596148576 | 5.651616974 | 1.055468399 |
| μ [Debye] | 12.575863729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94148353 | Eh |
| Dispersion correction | -0.06211386 | Eh |
| Final Single Point Energy | -5976.04649167 | Eh |
| Nuclear Repulsion | 10288.4721966 | Eh |
| Zero point vibrational energy | 0.61962259 | Eh |
| Total enthalpy | -5975.29282826 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08016311 | Eh |
| Rotational entropy | 0.01848875 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12053768 | Eh |
| Final Gibbs free energy | -5975.40663631 | Eh |
Report data
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