GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494275 |
| 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 | Fe19 | 2.052558 |
| C1 | H6 | 1.082028 |
| C1 | C5 | 1.426505 |
| C1 | C2 | 1.426257 |
| C2 | H7 | 1.081818 |
| C2 | Fe19 | 2.036782 |
| C2 | C3 | 1.438505 |
| C3 | P20 | 1.829399 |
| C3 | Fe19 | 2.048276 |
| C3 | C4 | 1.434965 |
| C4 | Fe19 | 2.056752 |
| C4 | C5 | 1.425651 |
| C4 | H8 | 1.081634 |
| C5 | Fe19 | 2.057419 |
| C5 | H9 | 1.082098 |
| C10 | Fe19 | 2.056570 |
| C10 | C12 | 1.426506 |
| C10 | H13 | 1.082186 |
| C10 | C11 | 1.426555 |
| C11 | Fe19 | 2.061458 |
| C11 | H15 | 1.081716 |
| C11 | C14 | 1.424484 |
| C12 | Fe19 | 2.041181 |
| C12 | H17 | 1.081051 |
| C12 | C16 | 1.436707 |
| C14 | Fe19 | 2.042279 |
| C14 | C16 | 1.439501 |
| C14 | H18 | 1.082396 |
| C16 | Fe19 | 2.036202 |
| C16 | P21 | 1.818416 |
| P20 | C33 | 1.839828 |
| P20 | C22 | 1.844292 |
| P20 | Ni66 | 2.174804 |
| P21 | C55 | 1.839122 |
| P21 | C44 | 1.837568 |
| P21 | Ni66 | 2.162460 |
| C22 | C24 | 1.398329 |
| C22 | C23 | 1.396852 |
| C23 | H26 | 1.086620 |
| C23 | C25 | 1.391585 |
| C24 | H28 | 1.087270 |
| C24 | C27 | 1.390908 |
| C25 | C29 | 1.392571 |
| C25 | H30 | 1.086418 |
| C27 | C29 | 1.391924 |
| C27 | H31 | 1.085928 |
| C29 | H32 | 1.086318 |
| C33 | C35 | 1.398221 |
| C33 | C34 | 1.400551 |
| C34 | H37 | 1.088721 |
| C34 | C36 | 1.390642 |
| C35 | C38 | 1.392202 |
| C35 | H39 | 1.086284 |
| C36 | H41 | 1.086377 |
| C36 | C40 | 1.392773 |
| C38 | H42 | 1.086529 |
| C38 | C40 | 1.391748 |
| C40 | H43 | 1.086471 |
| C44 | C45 | 1.399962 |
| C44 | C46 | 1.397621 |
| C45 | H48 | 1.087192 |
| C45 | C47 | 1.390207 |
| C46 | H50 | 1.086706 |
| C46 | C49 | 1.391381 |
| C47 | H52 | 1.086511 |
| C47 | C51 | 1.392878 |
| C49 | H53 | 1.086290 |
| C49 | C51 | 1.392080 |
| C51 | H54 | 1.086118 |
| C55 | C57 | 1.396809 |
| C55 | C56 | 1.398837 |
| C56 | H59 | 1.087229 |
| C56 | C58 | 1.390325 |
| C57 | H61 | 1.089112 |
| C57 | C60 | 1.392253 |
| C58 | C62 | 1.393647 |
| C58 | H63 | 1.086395 |
| C60 | H64 | 1.086206 |
| C60 | C62 | 1.391223 |
| C62 | H65 | 1.086355 |
| Ni66 | C71 | 2.007435 |
| Ni66 | C70 | 1.977662 |
| C67 | C68 | 1.368502 |
| C67 | C70 | 1.417787 |
| C67 | H75 | 1.086013 |
| C68 | C73 | 1.420626 |
| C68 | H69 | 1.085446 |
| C70 | C71 | 1.445415 |
| C70 | O76 | 1.448092 |
| C71 | N84 | 1.381084 |
| C71 | H72 | 1.090739 |
| C73 | N84 | 1.313092 |
| C73 | H74 | 1.090933 |
| O76 | S77 | 1.648158 |
| S77 | O79 | 1.455742 |
| S77 | O78 | 1.457788 |
| S77 | C80 | 1.901206 |
| C80 | F82 | 1.334312 |
| C80 | F83 | 1.335523 |
| C80 | F81 | 1.334968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04662147258568 | Eh |
| Nuclear Repulsion | 10386.00679582710291 | Eh |
| Electronic Energy | -16362.05341729968859 | Eh |
| One Electron Energy | -28948.45834428811577 | Eh |
| Two Electron Energy | 12586.40492698842718 | Eh |
| Potential Energy | -11935.51065819976247 | Eh |
| Kinetic Energy | 5959.46403672717679 | Eh |
| Virial Ratio | 2.00278256310353 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.865569898 | -19.511017399 | 2.354552498 |
| y | 32.552042184 | -31.712997971 | 0.839044213 |
| z | 10.342553249 | -11.117311327 | -0.774758078 |
| μ [Debye] | 6.651629791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04662147 | Eh |
| Dispersion correction | -0.06221709 | Eh |
| Final Single Point Energy | -5976.06104657 | Eh |
| Nuclear Repulsion | 10386.00679583 | Eh |
| Zero point vibrational energy | 0.62118472 | Eh |
| Total enthalpy | -5975.3918214 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07952038 | Eh |
| Rotational entropy | 0.01850921 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11991541 | Eh |
| Final Gibbs free energy | -5975.51173681 | Eh |
Report data
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