GENERAL INFO
| Title: | /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_D_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494345 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Fe19 | 2.052377 |
| C1 | C5 | 1.426558 |
| C1 | C2 | 1.426210 |
| C1 | H6 | 1.081959 |
| C2 | H7 | 1.082506 |
| C2 | Fe19 | 2.035719 |
| C2 | C3 | 1.437565 |
| C3 | P20 | 1.834502 |
| C3 | C4 | 1.434220 |
| C3 | Fe19 | 2.042051 |
| C4 | Fe19 | 2.055259 |
| C4 | C5 | 1.426595 |
| C4 | H8 | 1.081501 |
| C5 | Fe19 | 2.057141 |
| C5 | H9 | 1.082115 |
| C10 | C12 | 1.426727 |
| C10 | C11 | 1.426487 |
| C10 | H13 | 1.082164 |
| C10 | Fe19 | 2.056539 |
| C11 | C14 | 1.426066 |
| C11 | Fe19 | 2.058802 |
| C11 | H15 | 1.081824 |
| C12 | C16 | 1.436148 |
| C12 | H17 | 1.081090 |
| C12 | Fe19 | 2.040989 |
| C14 | H18 | 1.082032 |
| C14 | C16 | 1.438540 |
| C14 | Fe19 | 2.036283 |
| C16 | P21 | 1.823184 |
| C16 | Fe19 | 2.032777 |
| P20 | C33 | 1.842236 |
| P20 | C22 | 1.843930 |
| P20 | Ni66 | 2.175720 |
| P21 | C44 | 1.845966 |
| P21 | C55 | 1.840023 |
| P21 | Ni66 | 2.168349 |
| C22 | C23 | 1.395998 |
| C22 | C24 | 1.400001 |
| C23 | H26 | 1.085839 |
| C23 | C25 | 1.393104 |
| C24 | H28 | 1.087034 |
| C24 | C27 | 1.389065 |
| C25 | C29 | 1.390565 |
| C25 | H30 | 1.086401 |
| C27 | C29 | 1.393049 |
| C27 | H31 | 1.086447 |
| C29 | H32 | 1.086162 |
| C33 | C35 | 1.400041 |
| C33 | C34 | 1.395520 |
| C34 | H37 | 1.085048 |
| C34 | C36 | 1.392673 |
| C35 | H39 | 1.087206 |
| C35 | C38 | 1.389753 |
| C36 | C40 | 1.390564 |
| C36 | H41 | 1.086142 |
| C38 | H42 | 1.086448 |
| C38 | C40 | 1.394086 |
| C40 | H43 | 1.086481 |
| C44 | C46 | 1.397200 |
| C44 | C45 | 1.399292 |
| C45 | C47 | 1.389284 |
| C45 | H48 | 1.085193 |
| C46 | H50 | 1.086387 |
| C46 | C49 | 1.392561 |
| C47 | H52 | 1.086461 |
| C47 | C51 | 1.393040 |
| C49 | H53 | 1.086460 |
| C49 | C51 | 1.391079 |
| C51 | H54 | 1.086200 |
| C55 | C56 | 1.399093 |
| C55 | C57 | 1.396307 |
| C56 | C58 | 1.390057 |
| C56 | H59 | 1.087221 |
| C57 | C60 | 1.392085 |
| C57 | H61 | 1.087884 |
| C58 | H63 | 1.086460 |
| C58 | C62 | 1.394137 |
| C60 | H64 | 1.086094 |
| C60 | C62 | 1.390856 |
| C62 | H65 | 1.086467 |
| Ni66 | C75 | 1.943810 |
| Ni66 | C76 | 1.995183 |
| C67 | S68 | 1.898932 |
| C67 | F69 | 1.336055 |
| C67 | F70 | 1.334626 |
| C67 | F71 | 1.336196 |
| S68 | O72 | 1.596454 |
| S68 | O73 | 1.460139 |
| S68 | O74 | 1.464516 |
| O72 | C75 | 1.505377 |
| C75 | C76 | 1.415002 |
| C75 | C77 | 1.499944 |
| C76 | H79 | 1.091073 |
| C76 | C78 | 1.518158 |
| C77 | H82 | 1.096136 |
| C77 | C80 | 1.537618 |
| C77 | H81 | 1.095323 |
| C78 | C83 | 1.537832 |
| C78 | H84 | 1.097707 |
| C78 | H85 | 1.096808 |
| C80 | C88 | 1.529899 |
| C80 | H87 | 1.099110 |
| C80 | H86 | 1.097564 |
| C83 | C91 | 1.534230 |
| C83 | H90 | 1.099200 |
| C83 | H89 | 1.099565 |
| C88 | H93 | 1.095460 |
| C88 | C91 | 1.541699 |
| C88 | H92 | 1.097291 |
| C91 | H94 | 1.097283 |
| C91 | H95 | 1.100483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.00762984088396 | Eh |
| Nuclear Repulsion | 11256.92647054852023 | Eh |
| Electronic Energy | -17297.93410038940419 | Eh |
| One Electron Energy | -30775.81983520856738 | Eh |
| Two Electron Energy | 13477.88573481916319 | Eh |
| Potential Energy | -12064.83849899456982 | Eh |
| Kinetic Energy | 6023.83086915368494 | Eh |
| Virial Ratio | 2.00285146795458 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.470450542 | 16.431982845 | 1.961532303 |
| y | -25.355795942 | 24.251831525 | -1.103964417 |
| z | 21.364015848 | -21.062691936 | 0.301323911 |
| μ [Debye] | 5.772256213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.00762984 | Eh |
| Dispersion correction | -0.06839588 | Eh |
| Final Single Point Energy | -6041.0305183 | Eh |
| Nuclear Repulsion | 11256.92647055 | Eh |
| Zero point vibrational energy | 0.7371374 | Eh |
| Total enthalpy | -6040.24216017 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08481128 | Eh |
| Rotational entropy | 0.01860962 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12535819 | Eh |
| Final Gibbs free energy | -6040.36751837 | Eh |
Report data
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