GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494310 |
| 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 Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.424827 |
| C1 | H6 | 1.081799 |
| C1 | Fe19 | 2.059795 |
| C1 | C5 | 1.425195 |
| C2 | C3 | 1.438672 |
| C2 | H7 | 1.081413 |
| C2 | Fe19 | 2.035988 |
| C3 | P20 | 1.828887 |
| C3 | Fe19 | 2.033438 |
| C3 | C4 | 1.438223 |
| C4 | Fe19 | 2.038195 |
| C4 | H8 | 1.080352 |
| C4 | C5 | 1.426686 |
| C5 | Fe19 | 2.057102 |
| C5 | H9 | 1.082139 |
| C10 | Fe19 | 2.060392 |
| C10 | C11 | 1.426448 |
| C10 | C12 | 1.426207 |
| C10 | H13 | 1.082069 |
| C11 | Fe19 | 2.055880 |
| C11 | C14 | 1.426004 |
| C11 | H15 | 1.081874 |
| C12 | Fe19 | 2.046396 |
| C12 | H17 | 1.081109 |
| C12 | C16 | 1.437229 |
| C14 | Fe19 | 2.029393 |
| C14 | C16 | 1.439832 |
| C14 | H18 | 1.082639 |
| C16 | Fe19 | 2.031707 |
| C16 | P21 | 1.821510 |
| P20 | C33 | 1.844386 |
| P20 | C22 | 1.836024 |
| P20 | Ni66 | 2.190709 |
| P21 | C55 | 1.840903 |
| P21 | C44 | 1.845054 |
| P21 | Ni66 | 2.151061 |
| C22 | C24 | 1.397434 |
| C22 | C23 | 1.399666 |
| C23 | C25 | 1.390528 |
| C23 | H26 | 1.086718 |
| C24 | H28 | 1.089132 |
| C24 | C27 | 1.391478 |
| C25 | H30 | 1.086405 |
| C25 | C29 | 1.393336 |
| C27 | C29 | 1.390850 |
| C27 | H31 | 1.086164 |
| C29 | H32 | 1.086375 |
| C33 | C35 | 1.400051 |
| C33 | C34 | 1.396567 |
| C34 | H37 | 1.084265 |
| C34 | C36 | 1.391067 |
| C35 | C38 | 1.389376 |
| C35 | H39 | 1.087859 |
| C36 | C40 | 1.390466 |
| C36 | H41 | 1.086042 |
| C38 | H42 | 1.086398 |
| C38 | C40 | 1.391880 |
| C40 | H43 | 1.086062 |
| C44 | C45 | 1.400620 |
| C44 | C46 | 1.397580 |
| C45 | H48 | 1.087045 |
| C45 | C47 | 1.389336 |
| C46 | C49 | 1.392317 |
| C46 | H50 | 1.086035 |
| C47 | C51 | 1.392962 |
| C47 | H52 | 1.086386 |
| C49 | H53 | 1.086423 |
| C49 | C51 | 1.390991 |
| C51 | H54 | 1.086062 |
| C55 | C57 | 1.396044 |
| C55 | C56 | 1.398878 |
| C56 | C58 | 1.390085 |
| C56 | H59 | 1.087383 |
| C57 | H61 | 1.088282 |
| C57 | C60 | 1.392390 |
| C58 | C62 | 1.394031 |
| C58 | H63 | 1.086398 |
| C60 | H64 | 1.086329 |
| C60 | C62 | 1.390990 |
| C62 | H65 | 1.086408 |
| Ni66 | N75 | 1.946003 |
| Ni66 | C69 | 2.010326 |
| C67 | C72 | 1.369225 |
| C67 | H71 | 1.086468 |
| C67 | C69 | 1.430818 |
| C68 | C72 | 1.418526 |
| C68 | C76 | 1.364992 |
| C68 | H74 | 1.083328 |
| C69 | H70 | 1.092398 |
| C69 | N75 | 1.398884 |
| C72 | H73 | 1.085786 |
| N75 | C76 | 1.342778 |
| C76 | O77 | 1.411924 |
| O77 | S78 | 1.645963 |
| S78 | O79 | 1.455424 |
| S78 | O80 | 1.453998 |
| S78 | C81 | 1.905049 |
| C81 | F84 | 1.338822 |
| C81 | F83 | 1.334340 |
| C81 | F82 | 1.327337 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.91466722980658 | Eh |
| Nuclear Repulsion | 10172.12522189276569 | Eh |
| Electronic Energy | -16148.03988912257228 | Eh |
| One Electron Energy | -28520.40821421982037 | Eh |
| Two Electron Energy | 12372.36832509724809 | Eh |
| Potential Energy | -11934.57400855845481 | Eh |
| Kinetic Energy | 5958.65934132864732 | Eh |
| Virial Ratio | 2.00289584030782 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.966965284 | -21.451437462 | 2.515527821 |
| y | 2.389200322 | -3.463405169 | -1.074204848 |
| z | -24.584813401 | 23.421125228 | -1.163688173 |
| μ [Debye] | 7.555584421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.91466723 | Eh |
| Dispersion correction | -0.06251879 | Eh |
| Final Single Point Energy | -5976.06435272 | Eh |
| Nuclear Repulsion | 10172.12522189 | Eh |
| Zero point vibrational energy | 0.62186028 | Eh |
| Total enthalpy | -5975.39476672 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07880642 | Eh |
| Rotational entropy | 0.01852571 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11921796 | Eh |
| Final Gibbs free energy | -5975.51398468 | Eh |
Report data
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