GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494276 |
| 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 | 1.425150 |
| C1 | H6 | 1.081748 |
| C1 | C5 | 1.425904 |
| C1 | Fe19 | 2.058347 |
| C2 | H7 | 1.082321 |
| C2 | C3 | 1.439741 |
| C2 | Fe19 | 2.033284 |
| C3 | P20 | 1.823180 |
| C3 | C4 | 1.437044 |
| C3 | Fe19 | 2.034136 |
| C4 | H8 | 1.080941 |
| C4 | C5 | 1.426461 |
| C4 | Fe19 | 2.043449 |
| C5 | H9 | 1.082109 |
| C5 | Fe19 | 2.058892 |
| C10 | C12 | 1.426433 |
| C10 | C11 | 1.426024 |
| C10 | H13 | 1.082082 |
| C10 | Fe19 | 2.059877 |
| C11 | C14 | 1.425494 |
| C11 | Fe19 | 2.057674 |
| C11 | H15 | 1.081781 |
| C12 | H17 | 1.081047 |
| C12 | C16 | 1.436856 |
| C12 | Fe19 | 2.044860 |
| C14 | H18 | 1.082329 |
| C14 | C16 | 1.439982 |
| C14 | Fe19 | 2.031286 |
| C16 | Fe19 | 2.032389 |
| C16 | P21 | 1.823024 |
| P20 | C22 | 1.836644 |
| P20 | C33 | 1.840265 |
| P20 | Ni66 | 2.180701 |
| P21 | C55 | 1.837416 |
| P21 | C44 | 1.844097 |
| P21 | Ni66 | 2.170662 |
| C22 | C23 | 1.398558 |
| C22 | C24 | 1.396291 |
| C23 | H26 | 1.087175 |
| C23 | C25 | 1.390096 |
| C24 | H28 | 1.089329 |
| C24 | C27 | 1.391770 |
| C25 | H30 | 1.086338 |
| C25 | C29 | 1.393556 |
| C27 | C29 | 1.390930 |
| C27 | H31 | 1.086135 |
| C29 | H32 | 1.086304 |
| C33 | C34 | 1.399533 |
| C33 | C35 | 1.398302 |
| C34 | C36 | 1.390356 |
| C34 | H37 | 1.085308 |
| C35 | H39 | 1.086416 |
| C35 | C38 | 1.391024 |
| C36 | C40 | 1.392376 |
| C36 | H41 | 1.086134 |
| C38 | H42 | 1.086203 |
| C38 | C40 | 1.391786 |
| C40 | H43 | 1.086105 |
| C44 | C45 | 1.399515 |
| C44 | C46 | 1.397512 |
| C45 | C47 | 1.389672 |
| C45 | H48 | 1.086489 |
| C46 | C49 | 1.392306 |
| C46 | H50 | 1.086216 |
| C47 | H52 | 1.086475 |
| C47 | C51 | 1.392916 |
| C49 | H53 | 1.086390 |
| C49 | C51 | 1.390942 |
| C51 | H54 | 1.086101 |
| C55 | C56 | 1.399000 |
| C55 | C57 | 1.396944 |
| C56 | H59 | 1.087367 |
| C56 | C58 | 1.390082 |
| C57 | H61 | 1.089396 |
| C57 | C60 | 1.391992 |
| C58 | C62 | 1.394098 |
| C58 | H63 | 1.086378 |
| C60 | H64 | 1.086107 |
| C60 | C62 | 1.390980 |
| C62 | H65 | 1.086423 |
| Ni66 | C70 | 1.954058 |
| Ni66 | C69 | 2.022406 |
| C67 | C68 | 1.366879 |
| C67 | H73 | 1.087831 |
| C67 | N84 | 1.369180 |
| C68 | C69 | 1.429074 |
| C68 | H72 | 1.086207 |
| C69 | C70 | 1.439769 |
| C69 | H71 | 1.089516 |
| C70 | O74 | 1.446653 |
| C70 | C82 | 1.430278 |
| O74 | S75 | 1.647602 |
| S75 | O76 | 1.456107 |
| S75 | O77 | 1.456293 |
| S75 | C78 | 1.900516 |
| C78 | F79 | 1.335818 |
| C78 | F81 | 1.334751 |
| C78 | F80 | 1.335869 |
| C82 | N84 | 1.312066 |
| C82 | H83 | 1.091952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04098904763305 | Eh |
| Nuclear Repulsion | 10333.57702202409928 | Eh |
| Electronic Energy | -16309.61801107173233 | Eh |
| One Electron Energy | -28843.06418729773577 | Eh |
| Two Electron Energy | 12533.44617622600344 | Eh |
| Potential Energy | -11935.34896429601213 | Eh |
| Kinetic Energy | 5959.30797524837999 | Eh |
| Virial Ratio | 2.00280787867799 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.055858443 | -25.443826556 | 2.612031887 |
| y | 8.268881052 | -9.707616241 | -1.438735189 |
| z | -13.484003235 | 12.452872262 | -1.031130974 |
| μ [Debye] | 8.020128189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04098905 | Eh |
| Dispersion correction | -0.06219101 | Eh |
| Final Single Point Energy | -5976.0626313 | Eh |
| Nuclear Repulsion | 10333.57702202 | Eh |
| Zero point vibrational energy | 0.62128855 | Eh |
| Total enthalpy | -5975.39338231 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07988794 | Eh |
| Rotational entropy | 0.01852689 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12030065 | Eh |
| Final Gibbs free energy | -5975.51368296 | Eh |
Report data
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