GENERAL INFO
| Title: | catalyst |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479855 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C52H42N2O2P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H53 | 1.096663 |
| C1 | C6 | 1.398457 |
| C1 | C2 | 1.404754 |
| C2 | C7 | 1.504670 |
| C2 | C3 | 1.417374 |
| C3 | C4 | 1.404851 |
| C3 | P9 | 1.852237 |
| C4 | H50 | 1.095286 |
| C4 | C5 | 1.400115 |
| C5 | C6 | 1.396462 |
| C5 | H51 | 1.096329 |
| C6 | H52 | 1.096024 |
| C7 | N22 | 1.362085 |
| C7 | O8 | 1.230680 |
| P9 | C59 | 1.848513 |
| P9 | C58 | 1.837864 |
| P9 | Pd10 | 2.278371 |
| Pd10 | P11 | 2.279087 |
| P11 | C60 | 1.837763 |
| P11 | C61 | 1.848787 |
| P11 | C12 | 1.851911 |
| C12 | C13 | 1.417596 |
| C12 | C17 | 1.404665 |
| C13 | C14 | 1.404642 |
| C13 | C18 | 1.504414 |
| C14 | C15 | 1.398563 |
| C14 | H57 | 1.096714 |
| C15 | C16 | 1.396412 |
| C15 | H56 | 1.096015 |
| C16 | C17 | 1.400238 |
| C16 | H55 | 1.096328 |
| C17 | H54 | 1.095268 |
| C18 | N19 | 1.362291 |
| C18 | O23 | 1.230782 |
| N19 | C20 | 1.458250 |
| N19 | H49 | 1.018526 |
| C20 | H36 | 1.102191 |
| C20 | C24 | 1.520067 |
| C20 | C21 | 1.552458 |
| C21 | H37 | 1.102468 |
| C21 | C30 | 1.519791 |
| C21 | N22 | 1.458451 |
| N22 | H48 | 1.018502 |
| C24 | C29 | 1.402812 |
| C24 | C25 | 1.405905 |
| C25 | H43 | 1.098250 |
| C25 | C26 | 1.398557 |
| C26 | H44 | 1.096576 |
| C26 | C27 | 1.400910 |
| C27 | H45 | 1.096501 |
| C27 | C28 | 1.399297 |
| C28 | C29 | 1.400149 |
| C28 | H46 | 1.096604 |
| C29 | H47 | 1.097217 |
| C30 | C35 | 1.402746 |
| C30 | C31 | 1.406010 |
| C31 | H38 | 1.098217 |
| C31 | C32 | 1.398522 |
| C32 | C33 | 1.400891 |
| C32 | H39 | 1.096558 |
| C33 | H40 | 1.096496 |
| C33 | C34 | 1.399316 |
| C34 | H41 | 1.096594 |
| C34 | C35 | 1.400129 |
| C35 | H42 | 1.097195 |
| C58 | C76 | 1.403950 |
| C58 | C72 | 1.405226 |
| C59 | C66 | 1.405331 |
| C59 | C62 | 1.408065 |
| C60 | C82 | 1.405279 |
| C60 | C86 | 1.403815 |
| C61 | C92 | 1.407803 |
| C61 | C96 | 1.405534 |
| C62 | H67 | 1.099129 |
| C62 | C63 | 1.397728 |
| C63 | C64 | 1.401499 |
| C63 | H68 | 1.096592 |
| C64 | H69 | 1.096601 |
| C64 | C65 | 1.399158 |
| C65 | C66 | 1.401042 |
| C65 | H70 | 1.096703 |
| C66 | H71 | 1.096171 |
| C72 | C73 | 1.399204 |
| C72 | H77 | 1.098671 |
| C73 | H78 | 1.096567 |
| C73 | C74 | 1.400420 |
| C74 | H79 | 1.096594 |
| C74 | C75 | 1.400545 |
| C75 | H80 | 1.096748 |
| C75 | C76 | 1.399493 |
| C76 | H81 | 1.096699 |
| C82 | H87 | 1.098604 |
| C82 | C83 | 1.399132 |
| C83 | C84 | 1.400432 |
| C83 | H88 | 1.096590 |
| C84 | C85 | 1.400541 |
| C84 | H89 | 1.096595 |
| C85 | C86 | 1.399511 |
| C85 | H90 | 1.096750 |
| C86 | H91 | 1.096653 |
| C92 | H97 | 1.099303 |
| C92 | C93 | 1.397908 |
| C93 | H98 | 1.096582 |
| C93 | C94 | 1.401330 |
| C94 | C95 | 1.399320 |
| C94 | H99 | 1.096615 |
| C95 | C96 | 1.400825 |
| C95 | H100 | 1.096699 |
| C96 | H101 | 1.096247 |
Solvation input
| CPCM Dielectric | -0.05069755026815Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| P | 2.1600 |
| Pd | 1.9560 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3074.28527061449131 | Eh |
| Nuclear Repulsion | 9182.99298109767369 | Eh |
| Electronic Energy | -12257.22755416189648 | Eh |
| One Electron Energy | -22548.65383654531615 | Eh |
| Two Electron Energy | 10291.42628238341968 | Eh |
| Potential Energy | -6042.76567413907833 | Eh |
| Kinetic Energy | 2968.48040352458702 | Eh |
| Virial Ratio | 2.03564277094916 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -102.969172482 | 101.636011326 | -1.333161157 |
| y | 0.881775648 | -0.780502441 | 0.101273208 |
| z | -7.719806706 | 7.596665440 | -0.123141266 |
| μ [Debye] | 3.412773180 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3074.28527061 | Eh |
| Final Single Point Energy | -3074.28527061 | Eh |
| CPCM Dielectric | -0.05069755 | Eh |
| Nuclear Repulsion | 9182.9929811 | Eh |
| Zero point vibrational energy | 0.79845442 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -3073.43384234 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08959417 | Eh |
| Rotational entropy | 0.0190191 | Eh |
| Translational entropy | 0.02197564 | Eh |
| Final entropy | 0.13058891 | Eh |
| Final Gibbs free energy | -3073.56443124 | Eh |
Report data
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