GENERAL INFO
| Title: | /SN_TS/5-OTf Nidppf_SN_5OTf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494357 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H35F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.426821 |
| C1 | H6 | 1.081956 |
| C1 | C5 | 1.426437 |
| C1 | Fe19 | 2.051781 |
| C2 | Fe19 | 2.033497 |
| C2 | C3 | 1.439758 |
| C2 | H7 | 1.081840 |
| C3 | Fe19 | 2.043039 |
| C3 | P20 | 1.823035 |
| C3 | C4 | 1.435705 |
| C4 | Fe19 | 2.057097 |
| C4 | H8 | 1.081353 |
| C4 | C5 | 1.424381 |
| C5 | H9 | 1.081809 |
| C5 | Fe19 | 2.060414 |
| C10 | C11 | 1.426164 |
| C10 | C12 | 1.425920 |
| C10 | H13 | 1.082189 |
| C10 | Fe19 | 2.056956 |
| C11 | H15 | 1.081675 |
| C11 | C14 | 1.422843 |
| C11 | Fe19 | 2.067805 |
| C12 | H17 | 1.080985 |
| C12 | C16 | 1.438238 |
| C12 | Fe19 | 2.035482 |
| C14 | H18 | 1.084734 |
| C14 | C16 | 1.438495 |
| C14 | Fe19 | 2.053787 |
| C16 | P21 | 1.811372 |
| C16 | Fe19 | 2.030151 |
| P20 | C33 | 1.834202 |
| P20 | Ni66 | 2.226033 |
| P20 | C22 | 1.836931 |
| P21 | C44 | 1.831806 |
| P21 | C55 | 1.839536 |
| P21 | Ni66 | 2.155669 |
| C22 | C23 | 1.396484 |
| C22 | C24 | 1.398274 |
| C23 | C25 | 1.391794 |
| C23 | H26 | 1.086287 |
| C24 | H28 | 1.087331 |
| C24 | C27 | 1.390610 |
| C25 | H30 | 1.086316 |
| C25 | C29 | 1.392323 |
| C27 | C29 | 1.392086 |
| C27 | H31 | 1.085950 |
| C29 | H32 | 1.086346 |
| C33 | C35 | 1.396938 |
| C33 | C34 | 1.399428 |
| C34 | H37 | 1.089173 |
| C34 | C36 | 1.389961 |
| C35 | C38 | 1.392100 |
| C35 | H39 | 1.086346 |
| C36 | C40 | 1.392930 |
| C36 | H41 | 1.086125 |
| C38 | H42 | 1.086269 |
| C38 | C40 | 1.391812 |
| C40 | H43 | 1.086266 |
| C44 | C45 | 1.397328 |
| C44 | C46 | 1.394018 |
| C45 | H48 | 1.087882 |
| C45 | C47 | 1.389618 |
| C46 | C49 | 1.390419 |
| C46 | H50 | 1.085397 |
| C47 | H52 | 1.086301 |
| C47 | C51 | 1.392705 |
| C49 | H53 | 1.085887 |
| C49 | C51 | 1.391175 |
| C51 | H54 | 1.086213 |
| C55 | C56 | 1.399365 |
| C55 | C57 | 1.395774 |
| C56 | H59 | 1.086924 |
| C56 | C58 | 1.390010 |
| C57 | H61 | 1.086726 |
| C57 | C60 | 1.392209 |
| C58 | C62 | 1.393909 |
| C58 | H63 | 1.086284 |
| C60 | C62 | 1.390894 |
| C60 | H64 | 1.086320 |
| C62 | H65 | 1.086318 |
| Ni66 | C67 | 1.791687 |
| Ni66 | C68 | 2.133575 |
| C67 | C68 | 1.372415 |
| C67 | C69 | 1.487602 |
| C68 | C71 | 1.518942 |
| C68 | H72 | 1.087338 |
| C69 | H75 | 1.092131 |
| C69 | H74 | 1.097344 |
| C69 | C73 | 1.553204 |
| O70 | S76 | 1.504872 |
| C71 | H78 | 1.095428 |
| C71 | H77 | 1.099668 |
| C71 | C73 | 1.546995 |
| C73 | H80 | 1.096539 |
| C73 | H79 | 1.093843 |
| S76 | O82 | 1.487176 |
| S76 | O81 | 1.472440 |
| S76 | C83 | 1.893954 |
| C83 | F86 | 1.342371 |
| C83 | F85 | 1.341683 |
| C83 | F84 | 1.349243 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5923.08217362766482 | Eh |
| Nuclear Repulsion | 10228.07116658912128 | Eh |
| Electronic Energy | -16151.15334021678609 | Eh |
| One Electron Energy | -28562.05393469482806 | Eh |
| Two Electron Energy | 12410.90059447804197 | Eh |
| Potential Energy | -11829.34453429417954 | Eh |
| Kinetic Energy | 5906.26236066651472 | Eh |
| Virial Ratio | 2.00284779305998 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.251073085 | -3.028153476 | 3.222919608 |
| y | 42.429395988 | -39.438611432 | 2.990784556 |
| z | 14.486732695 | -13.404504545 | 1.082228151 |
| μ [Debye] | 11.509383950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5923.08217363 | Eh |
| Dispersion correction | -0.06228758 | Eh |
| Final Single Point Energy | -5923.10270998 | Eh |
| Nuclear Repulsion | 10228.07116659 | Eh |
| Zero point vibrational energy | 0.64898382 | Eh |
| Total enthalpy | -5922.40256637 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07972862 | Eh |
| Rotational entropy | 0.01847139 | Eh |
| Translational entropy | 0.02186719 | Eh |
| Final entropy | 0.12006719 | Eh |
| Final Gibbs free energy | -5922.51844881 | Eh |
Report data
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