GENERAL INFO
| Title: | /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_C_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494343 |
| 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 | 2.059143 |
| C1 | H6 | 1.081876 |
| C1 | C2 | 1.425982 |
| C1 | C5 | 1.426327 |
| C2 | Fe19 | 2.035079 |
| C2 | C3 | 1.438845 |
| C2 | H7 | 1.083248 |
| C3 | Fe19 | 2.031036 |
| C3 | C4 | 1.437376 |
| C3 | P20 | 1.825247 |
| C4 | Fe19 | 2.040453 |
| C4 | C5 | 1.427081 |
| C4 | H8 | 1.080974 |
| C5 | Fe19 | 2.057821 |
| C5 | H9 | 1.082160 |
| C10 | Fe19 | 2.059290 |
| C10 | H13 | 1.082085 |
| C10 | C12 | 1.427047 |
| C10 | C11 | 1.425712 |
| C11 | Fe19 | 2.054741 |
| C11 | H15 | 1.081898 |
| C11 | C14 | 1.425292 |
| C12 | H17 | 1.080828 |
| C12 | Fe19 | 2.054456 |
| C12 | C16 | 1.434890 |
| C14 | Fe19 | 2.035084 |
| C14 | C16 | 1.437768 |
| C14 | H18 | 1.082025 |
| C16 | Fe19 | 2.039030 |
| C16 | P21 | 1.836409 |
| P20 | C33 | 1.846736 |
| P20 | C22 | 1.841238 |
| P20 | Ni66 | 2.168029 |
| P21 | C55 | 1.842554 |
| P21 | C44 | 1.844533 |
| P21 | Ni66 | 2.172133 |
| C22 | C24 | 1.395750 |
| C22 | C23 | 1.399104 |
| C23 | C25 | 1.390032 |
| C23 | H26 | 1.087143 |
| C24 | H28 | 1.087113 |
| C24 | C27 | 1.392365 |
| C25 | H30 | 1.086456 |
| C25 | C29 | 1.393997 |
| C27 | H31 | 1.086231 |
| C27 | C29 | 1.390868 |
| C29 | H32 | 1.086419 |
| C33 | C34 | 1.399796 |
| C33 | C35 | 1.396909 |
| C34 | H37 | 1.088071 |
| C34 | C36 | 1.389791 |
| C35 | H39 | 1.086635 |
| C35 | C38 | 1.392242 |
| C36 | H41 | 1.086438 |
| C36 | C40 | 1.393197 |
| C38 | C40 | 1.391094 |
| C38 | H42 | 1.086442 |
| C40 | H43 | 1.086201 |
| C44 | C46 | 1.399741 |
| C44 | C45 | 1.396123 |
| C45 | C47 | 1.392603 |
| C45 | H48 | 1.085645 |
| C46 | H50 | 1.087221 |
| C46 | C49 | 1.389596 |
| C47 | H52 | 1.086002 |
| C47 | C51 | 1.390668 |
| C49 | C51 | 1.394456 |
| C49 | H53 | 1.086451 |
| C51 | H54 | 1.086502 |
| C55 | C56 | 1.397267 |
| C55 | C57 | 1.399843 |
| C56 | H59 | 1.085897 |
| C56 | C58 | 1.392431 |
| C57 | C60 | 1.389459 |
| C57 | H61 | 1.087450 |
| C58 | H63 | 1.086334 |
| C58 | C62 | 1.390811 |
| C60 | H64 | 1.086580 |
| C60 | C62 | 1.392826 |
| C62 | H65 | 1.086131 |
| Ni66 | C67 | 1.999634 |
| Ni66 | C68 | 1.960563 |
| C67 | C69 | 1.518090 |
| C67 | H70 | 1.092042 |
| C67 | C68 | 1.417345 |
| C68 | C71 | 1.506856 |
| C68 | O72 | 1.500686 |
| C69 | C74 | 1.542262 |
| C69 | H75 | 1.095587 |
| C69 | H73 | 1.101815 |
| C71 | H78 | 1.101724 |
| C71 | H76 | 1.094465 |
| C71 | C77 | 1.529294 |
| O72 | S79 | 1.625707 |
| C74 | H81 | 1.101234 |
| C74 | H80 | 1.095890 |
| C74 | C82 | 1.529117 |
| C77 | C83 | 1.540102 |
| C77 | H84 | 1.096050 |
| C77 | H85 | 1.097549 |
| S79 | O88 | 1.460810 |
| S79 | O87 | 1.459239 |
| S79 | C86 | 1.899947 |
| C82 | H89 | 1.099114 |
| C82 | H90 | 1.099334 |
| C82 | C83 | 1.527508 |
| C83 | H92 | 1.096804 |
| C83 | H91 | 1.097918 |
| C86 | F94 | 1.336366 |
| C86 | F95 | 1.336526 |
| C86 | F93 | 1.335805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.00251528025001 | Eh |
| Nuclear Repulsion | 11205.65190719412385 | Eh |
| Electronic Energy | -17246.65442247437386 | Eh |
| One Electron Energy | -30672.79618536865746 | Eh |
| Two Electron Energy | 13426.14176289428360 | Eh |
| Potential Energy | -12064.42630212101176 | Eh |
| Kinetic Energy | 6023.42378684076175 | Eh |
| Virial Ratio | 2.00291839476377 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.284727216 | -27.163453719 | 2.121273497 |
| y | 18.102978711 | -19.470871542 | -1.367892831 |
| z | 6.296432507 | -6.012316341 | 0.284116166 |
| μ [Debye] | 6.456193960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.00251528 | Eh |
| Dispersion correction | -0.06894831 | Eh |
| Final Single Point Energy | -6041.02345924 | Eh |
| Nuclear Repulsion | 11205.65190719 | Eh |
| Zero point vibrational energy | 0.73707214 | Eh |
| Total enthalpy | -6040.23521158 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08482436 | Eh |
| Rotational entropy | 0.01861174 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12537338 | Eh |
| Final Gibbs free energy | -6040.36058497 | Eh |
Report data
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