GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A4_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494272 |
| 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 | C5 | 1.425895 |
| C1 | C2 | 1.425978 |
| C1 | H6 | 1.081824 |
| C1 | Fe19 | 2.056228 |
| C2 | H7 | 1.081879 |
| C2 | C3 | 1.439387 |
| C2 | Fe19 | 2.030693 |
| C3 | P20 | 1.828812 |
| C3 | Fe19 | 2.036088 |
| C3 | C4 | 1.436585 |
| C4 | C5 | 1.426455 |
| C4 | Fe19 | 2.046543 |
| C4 | H8 | 1.081166 |
| C5 | Fe19 | 2.059276 |
| C5 | H9 | 1.082105 |
| C10 | Fe19 | 2.059109 |
| C10 | C12 | 1.426525 |
| C10 | H13 | 1.082116 |
| C10 | C11 | 1.426381 |
| C11 | Fe19 | 2.056493 |
| C11 | C14 | 1.425755 |
| C11 | H15 | 1.081805 |
| C12 | Fe19 | 2.045250 |
| C12 | H17 | 1.081327 |
| C12 | C16 | 1.436443 |
| C14 | Fe19 | 2.030216 |
| C14 | C16 | 1.439995 |
| C14 | H18 | 1.081956 |
| C16 | Fe19 | 2.031595 |
| C16 | P21 | 1.821191 |
| P20 | C22 | 1.840659 |
| P20 | Ni66 | 2.165063 |
| P20 | C33 | 1.842928 |
| P21 | C55 | 1.842798 |
| P21 | C44 | 1.843801 |
| P21 | Ni66 | 2.167980 |
| C22 | C23 | 1.398448 |
| C22 | C24 | 1.396075 |
| C23 | H26 | 1.087199 |
| C23 | C25 | 1.390279 |
| C24 | H28 | 1.089224 |
| C24 | C27 | 1.392087 |
| C25 | H30 | 1.086364 |
| C25 | C29 | 1.393605 |
| C27 | C29 | 1.391220 |
| C27 | H31 | 1.086262 |
| C29 | H32 | 1.086358 |
| C33 | C34 | 1.399008 |
| C33 | C35 | 1.397678 |
| C34 | H37 | 1.085135 |
| C34 | C36 | 1.389397 |
| C35 | H39 | 1.085816 |
| C35 | C38 | 1.391952 |
| C36 | C40 | 1.392425 |
| C36 | H41 | 1.086251 |
| C38 | H42 | 1.086334 |
| C38 | C40 | 1.391154 |
| C40 | H43 | 1.086284 |
| C44 | C45 | 1.400853 |
| C44 | C46 | 1.397559 |
| C45 | C47 | 1.389298 |
| C45 | H48 | 1.087385 |
| C46 | C49 | 1.392511 |
| C46 | H50 | 1.086222 |
| C47 | H52 | 1.086348 |
| C47 | C51 | 1.393236 |
| C49 | H53 | 1.086477 |
| C49 | C51 | 1.390953 |
| C51 | H54 | 1.086066 |
| C55 | C56 | 1.398716 |
| C55 | C57 | 1.397352 |
| C56 | C58 | 1.390483 |
| C56 | H59 | 1.087389 |
| C57 | H61 | 1.088576 |
| C57 | C60 | 1.391993 |
| C58 | C62 | 1.393781 |
| C58 | H63 | 1.086409 |
| C60 | H64 | 1.085885 |
| C60 | C62 | 1.391151 |
| C62 | H65 | 1.086372 |
| Ni66 | C69 | 2.067725 |
| Ni66 | C83 | 1.984598 |
| C67 | C68 | 1.413622 |
| C67 | N82 | 1.308616 |
| C67 | H73 | 1.090714 |
| C68 | C71 | 1.372573 |
| C68 | O74 | 1.413002 |
| C69 | C83 | 1.442554 |
| C69 | H70 | 1.090672 |
| C69 | N82 | 1.381663 |
| C71 | H72 | 1.085552 |
| C71 | C83 | 1.418283 |
| O74 | S75 | 1.654438 |
| S75 | C78 | 1.899692 |
| S75 | O76 | 1.455602 |
| S75 | O77 | 1.453360 |
| C78 | F80 | 1.334280 |
| C78 | F81 | 1.333553 |
| C78 | F79 | 1.336212 |
| C83 | H84 | 1.088892 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.93974605568474 | Eh |
| Nuclear Repulsion | 9898.82129719254772 | Eh |
| Electronic Energy | -15874.76104324823245 | Eh |
| One Electron Energy | -27973.35110959909071 | Eh |
| Two Electron Energy | 12098.59006635085825 | Eh |
| Potential Energy | -11934.47839318900515 | Eh |
| Kinetic Energy | 5958.53864713332132 | Eh |
| Virial Ratio | 2.00292036352416 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.290908239 | -12.811564012 | 2.479344227 |
| y | -29.808733465 | 28.072366148 | -1.736367317 |
| z | 17.066976672 | -17.391355940 | -0.324379268 |
| μ [Debye] | 7.737819759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.93974606 | Eh |
| Dispersion correction | -0.06085559 | Eh |
| Final Single Point Energy | -5976.05597385 | Eh |
| Nuclear Repulsion | 9898.82129719 | Eh |
| Zero point vibrational energy | 0.62118226 | Eh |
| Total enthalpy | -5975.38677373 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08040404 | Eh |
| Rotational entropy | 0.01863388 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12092374 | Eh |
| Final Gibbs free energy | -5975.50769747 | Eh |
Report data
This HTML file
