GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-01-rxt 3m-tbudavephos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/942 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.177329 |
| Pd1 | O8 | 2.118356 |
| Pd1 | O2 | 1.992863 |
| Pd1 | P28 | 2.264271 |
| O2 | H3 | 0.979824 |
| O4 | B7 | 1.531576 |
| O4 | H6 | 0.977484 |
| O5 | B7 | 1.431033 |
| O5 | H26 | 0.970431 |
| B7 | O8 | 1.573083 |
| B7 | C9 | 1.614407 |
| O8 | H27 | 0.981908 |
| C9 | C11 | 1.429062 |
| C9 | C10 | 1.395689 |
| C10 | H21 | 1.104650 |
| C10 | C14 | 1.426009 |
| C11 | C12 | 1.386371 |
| C11 | H19 | 1.101195 |
| C12 | C13 | 1.426804 |
| C12 | H20 | 1.102276 |
| C13 | C14 | 1.443631 |
| C13 | C18 | 1.426127 |
| C14 | C15 | 1.427302 |
| C15 | C16 | 1.387459 |
| C15 | H24 | 1.101934 |
| C16 | C17 | 1.421898 |
| C16 | H25 | 1.100811 |
| C17 | C18 | 1.387490 |
| C17 | H22 | 1.100694 |
| C18 | H23 | 1.101674 |
| P28 | C55 | 1.864088 |
| P28 | C42 | 1.937670 |
| P28 | C29 | 1.921970 |
| C29 | C34 | 1.537928 |
| C29 | C30 | 1.540592 |
| C29 | C38 | 1.540369 |
| C30 | H32 | 1.106681 |
| C30 | H31 | 1.110900 |
| C30 | H33 | 1.107434 |
| C34 | H37 | 1.110828 |
| C34 | H36 | 1.104688 |
| C34 | H35 | 1.106333 |
| C38 | H39 | 1.109320 |
| C38 | H40 | 1.110698 |
| C38 | H41 | 1.107441 |
| C42 | C47 | 1.537698 |
| C42 | C51 | 1.545272 |
| C42 | C43 | 1.539379 |
| C43 | H44 | 1.110685 |
| C43 | H45 | 1.107411 |
| C43 | H46 | 1.107348 |
| C47 | H48 | 1.106270 |
| C47 | H50 | 1.110728 |
| C47 | H49 | 1.106380 |
| C51 | H54 | 1.108105 |
| C51 | H52 | 1.106278 |
| C51 | H53 | 1.111148 |
| C55 | C82 | 1.417713 |
| C55 | C56 | 1.427212 |
| C56 | C57 | 1.491245 |
| C56 | C76 | 1.417451 |
| C57 | C58 | 1.409582 |
| C57 | C66 | 1.437140 |
| C58 | H65 | 1.097046 |
| C58 | C59 | 1.402831 |
| C59 | H60 | 1.099655 |
| C59 | C61 | 1.399976 |
| C61 | H62 | 1.100030 |
| C61 | C63 | 1.399429 |
| C63 | H64 | 1.097763 |
| C63 | C66 | 1.419757 |
| C66 | N67 | 1.406730 |
| N67 | C68 | 1.454417 |
| N67 | C72 | 1.451038 |
| C68 | H71 | 1.116729 |
| C68 | H70 | 1.101413 |
| C68 | H69 | 1.111199 |
| C72 | H75 | 1.116380 |
| C72 | H73 | 1.109821 |
| C72 | H74 | 1.107133 |
| C76 | H77 | 1.099163 |
| C76 | C78 | 1.395740 |
| C78 | H79 | 1.100587 |
| C78 | C80 | 1.403189 |
| C80 | C82 | 1.397935 |
| C80 | H81 | 1.100316 |
| C82 | H83 | 1.095824 |
Solvation input
| CPCM Dielectric | -0.01682932Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2089.57332682 | Eh |
| Nuclear Repulsion | 5728.65270268 | Eh |
| Electronic Energy | -7818.22602950 | Eh |
| One Electron Energy | -14319.78406478 | Eh |
| Two Electron Energy | 6501.55803528 | Eh |
| Potential Energy | -4092.53118537 | Eh |
| Kinetic Energy | 2002.95785856 | Eh |
| Virial Ratio | 2.04324378 | |
| MP2 Energy | -2092.92443485 | Eh |
| Dispersion correction | -0.083307796 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.30113 | -20.29501 | 2.00613 |
| y | -11.92988 | 10.66265 | -1.26723 |
| z | -126.61588 | 125.01910 | -1.59678 |
| μ [Debye] | 7.26978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.57332682 | Eh |
| CPCM Dielectric | -0.01682932 | Eh |
| Nuclear Repulsion | 5728.65270268 | Eh |
| MP2 Energy | -2092.92443485 | Eh |
| Dispersion correction | -0.083307796 | Eh |
Report data
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