GENERAL INFO
| Title: | /case_studies/ir_borylation/minima Ir_catalyst_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472834 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C34H52B3IrN2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.333245 |
| N1 | C2 | 1.361288 |
| N1 | Ir19 | 2.284623 |
| C2 | C10 | 1.450680 |
| C2 | C3 | 1.429385 |
| C3 | C9 | 1.440464 |
| C3 | C4 | 1.432760 |
| C4 | C5 | 1.409143 |
| C4 | C83 | 1.506776 |
| C5 | C6 | 1.412576 |
| C5 | C8 | 1.507672 |
| C6 | H7 | 1.097333 |
| C8 | H98 | 1.106148 |
| C8 | H97 | 1.109507 |
| C8 | H96 | 1.109409 |
| C9 | C16 | 1.374328 |
| C9 | H85 | 1.094839 |
| C10 | N11 | 1.362314 |
| C10 | C15 | 1.429163 |
| N11 | C12 | 1.334638 |
| N11 | Ir19 | 2.285814 |
| C12 | H18 | 1.097982 |
| C12 | C13 | 1.412576 |
| C13 | C17 | 1.507826 |
| C13 | C14 | 1.409000 |
| C14 | C84 | 1.506677 |
| C14 | C15 | 1.433070 |
| C15 | C16 | 1.440336 |
| C16 | H86 | 1.094846 |
| C17 | H88 | 1.106182 |
| C17 | H89 | 1.109346 |
| C17 | H87 | 1.109428 |
| Ir19 | B20 | 1.991609 |
| Ir19 | B41 | 2.030933 |
| Ir19 | B62 | 2.020266 |
| B20 | O21 | 1.404707 |
| B20 | O32 | 1.399754 |
| O21 | C22 | 1.449955 |
| C22 | C27 | 1.537507 |
| C22 | C31 | 1.581803 |
| C22 | C23 | 1.529547 |
| C23 | H24 | 1.104969 |
| C23 | H25 | 1.108016 |
| C23 | H26 | 1.108247 |
| C27 | H30 | 1.107130 |
| C27 | H28 | 1.107167 |
| C27 | H29 | 1.107872 |
| C31 | C33 | 1.536642 |
| C31 | O32 | 1.452468 |
| C31 | C37 | 1.529679 |
| C33 | H35 | 1.107231 |
| C33 | H34 | 1.104492 |
| C33 | H36 | 1.107974 |
| C37 | H40 | 1.108251 |
| C37 | H38 | 1.104888 |
| C37 | H39 | 1.108198 |
| B41 | O42 | 1.410929 |
| B41 | O53 | 1.409901 |
| O42 | C43 | 1.449813 |
| C43 | C48 | 1.538946 |
| C43 | C44 | 1.529237 |
| C43 | C52 | 1.578161 |
| C44 | H47 | 1.108240 |
| C44 | H45 | 1.105068 |
| C44 | H46 | 1.108297 |
| C48 | H49 | 1.107175 |
| C48 | H51 | 1.106483 |
| C48 | H50 | 1.107774 |
| C52 | C58 | 1.537590 |
| C52 | C54 | 1.529969 |
| C52 | O53 | 1.450370 |
| C54 | H57 | 1.108342 |
| C54 | H55 | 1.104870 |
| C54 | H56 | 1.108286 |
| C58 | H60 | 1.107310 |
| C58 | H59 | 1.106796 |
| C58 | H61 | 1.108085 |
| B62 | O63 | 1.411894 |
| B62 | O74 | 1.406848 |
| O63 | C64 | 1.455284 |
| C64 | C69 | 1.528977 |
| C64 | C65 | 1.537194 |
| C64 | C73 | 1.577090 |
| C65 | H66 | 1.105837 |
| C65 | H67 | 1.107908 |
| C65 | H68 | 1.107300 |
| C69 | H71 | 1.108323 |
| C69 | H70 | 1.108207 |
| C69 | H72 | 1.105203 |
| C73 | C75 | 1.529610 |
| C73 | O74 | 1.447471 |
| C73 | C79 | 1.538473 |
| C75 | H77 | 1.108185 |
| C75 | H76 | 1.108129 |
| C75 | H78 | 1.105100 |
| C79 | H81 | 1.107484 |
| C79 | H80 | 1.107007 |
| C79 | H82 | 1.107193 |
| C83 | H95 | 1.109161 |
| C83 | H94 | 1.101700 |
| C83 | H93 | 1.109422 |
| C84 | H91 | 1.109107 |
| C84 | H92 | 1.109336 |
| C84 | H90 | 1.101624 |
Solvation input
| CPCM Dielectric | -0.02736480Eh |
Parameters: |
|
| Epsilon | 7.2500 |
| Refrac | 1.4070 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| Ir | 2.4000 |
| B | 2.3040 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2064.30961635 | Eh |
| Nuclear Repulsion | 6880.36128940 | Eh |
| Electronic Energy | -8944.67090575 | Eh |
| One Electron Energy | -16564.42960603 | Eh |
| Two Electron Energy | 7619.75870028 | Eh |
| Potential Energy | -4042.34145903 | Eh |
| Kinetic Energy | 1978.03184267 | Eh |
| Virial Ratio | 2.04361799 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.15890 | -24.98314 | -3.82424 |
| y | 38.12960 | -39.33627 | -1.20667 |
| z | -65.07895 | 64.76075 | -0.31819 |
| μ [Debye] | 10.22489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2064.30961635 | Eh |
| Dispersion correction | -0.36151727 | Eh |
| Final Single Point Energy | -2064.72196066 | Eh |
| CPCM Dielectric | -0.0273648 | Eh |
| Nuclear Repulsion | 6880.3612894 | Eh |
| Zero point vibrational energy | 0.80893676 | Eh |
| Total enthalpy | -2063.84288872 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11904886 | Eh |
| Rotational entropy | 0.02194458 | Eh |
| Translational entropy | 0.0263338 | Eh |
| Final entropy | 0.16732724 | Eh |
| Final Gibbs free energy | -2064.01021596 | Eh |
Report data
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