GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A4_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494312 |
| 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 | 1.424588 |
| C1 | H6 | 1.081741 |
| C1 | C5 | 1.426189 |
| C1 | Fe19 | 2.060116 |
| C2 | C3 | 1.439529 |
| C2 | H7 | 1.081901 |
| C2 | Fe19 | 2.035673 |
| C3 | P20 | 1.821073 |
| C3 | C4 | 1.437234 |
| C3 | Fe19 | 2.033203 |
| C4 | C5 | 1.426733 |
| C4 | H8 | 1.080987 |
| C4 | Fe19 | 2.042119 |
| C5 | Fe19 | 2.058352 |
| C5 | H9 | 1.082114 |
| C10 | H13 | 1.082064 |
| C10 | C11 | 1.426183 |
| C10 | C12 | 1.425927 |
| C10 | Fe19 | 2.059760 |
| C11 | C14 | 1.426484 |
| C11 | H15 | 1.081914 |
| C11 | Fe19 | 2.053018 |
| C12 | H17 | 1.081317 |
| C12 | Fe19 | 2.052395 |
| C12 | C16 | 1.436050 |
| C14 | Fe19 | 2.028818 |
| C14 | H18 | 1.081890 |
| C14 | C16 | 1.439590 |
| C16 | P21 | 1.825993 |
| C16 | Fe19 | 2.039827 |
| P20 | Ni66 | 2.170034 |
| P20 | C33 | 1.839221 |
| P20 | C22 | 1.840205 |
| P21 | Ni66 | 2.162958 |
| P21 | C44 | 1.847015 |
| P21 | C55 | 1.840672 |
| C22 | C23 | 1.398664 |
| C22 | C24 | 1.396804 |
| C23 | C25 | 1.390275 |
| C23 | H26 | 1.087205 |
| C24 | C27 | 1.392348 |
| C24 | H28 | 1.089736 |
| C25 | C29 | 1.393669 |
| C25 | H30 | 1.086372 |
| C27 | H31 | 1.086223 |
| C27 | C29 | 1.391251 |
| C29 | H32 | 1.086322 |
| C33 | C35 | 1.397138 |
| C33 | C34 | 1.400331 |
| C34 | C36 | 1.389722 |
| C34 | H37 | 1.087508 |
| C35 | H39 | 1.086406 |
| C35 | C38 | 1.391862 |
| C36 | H41 | 1.086424 |
| C36 | C40 | 1.393345 |
| C38 | H42 | 1.086137 |
| C38 | C40 | 1.391168 |
| C40 | H43 | 1.085973 |
| C44 | C45 | 1.400900 |
| C44 | C46 | 1.396848 |
| C45 | C47 | 1.388350 |
| C45 | H48 | 1.086368 |
| C46 | H50 | 1.085576 |
| C46 | C49 | 1.393515 |
| C47 | H52 | 1.086345 |
| C47 | C51 | 1.393697 |
| C49 | C51 | 1.389995 |
| C49 | H53 | 1.086468 |
| C51 | H54 | 1.086110 |
| C55 | C57 | 1.396551 |
| C55 | C56 | 1.398736 |
| C56 | H59 | 1.087159 |
| C56 | C58 | 1.390203 |
| C57 | H61 | 1.087266 |
| C57 | C60 | 1.392024 |
| C58 | C62 | 1.393983 |
| C58 | H63 | 1.086412 |
| C60 | H64 | 1.085762 |
| C60 | C62 | 1.390703 |
| C62 | H65 | 1.086345 |
| Ni66 | C68 | 2.023917 |
| Ni66 | C73 | 2.010288 |
| C67 | C68 | 1.430299 |
| C67 | H70 | 1.084974 |
| C67 | C71 | 1.360923 |
| C68 | C73 | 1.443361 |
| C68 | H69 | 1.089409 |
| C71 | O77 | 1.416129 |
| C71 | N76 | 1.345087 |
| C72 | N76 | 1.317996 |
| C72 | C73 | 1.425484 |
| C72 | H74 | 1.090271 |
| C73 | H75 | 1.089347 |
| O77 | S78 | 1.644705 |
| S78 | O80 | 1.454289 |
| S78 | C81 | 1.897858 |
| S78 | O79 | 1.452718 |
| C81 | F82 | 1.337864 |
| C81 | F84 | 1.335444 |
| C81 | F83 | 1.334500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04843852019803 | Eh |
| Nuclear Repulsion | 10018.00745749074667 | Eh |
| Electronic Energy | -15994.05589601094471 | Eh |
| One Electron Energy | -28211.85453054738173 | Eh |
| Two Electron Energy | 12217.79863453643702 | Eh |
| Potential Energy | -11935.53418700496513 | Eh |
| Kinetic Energy | 5959.48574848476710 | Eh |
| Virial Ratio | 2.00277921463939 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.066264851 | -29.873492238 | 3.192772613 |
| y | -27.520749286 | 25.490477162 | -2.030272124 |
| z | -15.848744820 | 15.912074287 | 0.063329466 |
| μ [Debye] | 9.618552040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04843852 | Eh |
| Dispersion correction | -0.06058007 | Eh |
| Final Single Point Energy | -5976.06712244 | Eh |
| Nuclear Repulsion | 10018.00745749 | Eh |
| Zero point vibrational energy | 0.62155951 | Eh |
| Total enthalpy | -5975.39766093 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07989038 | Eh |
| Rotational entropy | 0.01869724 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12047344 | Eh |
| Final Gibbs free energy | -5975.51813437 | Eh |
Report data
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