GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-orcasp 3h_ptbu3_6cn13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5652 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.300133 |
| Pd1 | O4 | 2.108008 |
| Pd1 | O2 | 1.978290 |
| Pd1 | P27 | 2.344866 |
| O2 | H3 | 0.979926 |
| O4 | H6 | 0.976701 |
| O4 | B7 | 1.572663 |
| O5 | B7 | 1.449530 |
| O5 | H25 | 0.971937 |
| B7 | C9 | 1.652316 |
| B7 | O8 | 1.439265 |
| O8 | H26 | 0.973437 |
| C9 | C11 | 1.442199 |
| C9 | C10 | 1.415889 |
| C10 | H21 | 1.103575 |
| C10 | C14 | 1.435847 |
| C11 | C12 | 1.380758 |
| C11 | H19 | 1.100486 |
| C12 | H20 | 1.101787 |
| C12 | C13 | 1.437678 |
| C13 | C18 | 1.417499 |
| C13 | C14 | 1.438721 |
| C14 | C15 | 1.420476 |
| C15 | C16 | 1.385693 |
| C15 | H23 | 1.100768 |
| C16 | C17 | 1.428639 |
| C16 | H24 | 1.098961 |
| C17 | C67 | 1.434081 |
| C17 | C18 | 1.400730 |
| C18 | H22 | 1.099928 |
| P27 | C28 | 1.939047 |
| P27 | C41 | 1.938182 |
| P27 | C54 | 1.941881 |
| C28 | C37 | 1.542886 |
| C28 | C29 | 1.540318 |
| C28 | C33 | 1.546658 |
| C29 | H31 | 1.106403 |
| C29 | H32 | 1.110825 |
| C29 | H30 | 1.104310 |
| C33 | H35 | 1.110966 |
| C33 | H34 | 1.105928 |
| C33 | H36 | 1.102128 |
| C37 | H40 | 1.105303 |
| C37 | H39 | 1.110473 |
| C37 | H38 | 1.107347 |
| C41 | C46 | 1.541093 |
| C41 | C50 | 1.540482 |
| C41 | C42 | 1.540637 |
| C42 | H44 | 1.107998 |
| C42 | H45 | 1.104594 |
| C42 | H43 | 1.110478 |
| C46 | H49 | 1.107592 |
| C46 | H47 | 1.110487 |
| C46 | H48 | 1.101902 |
| C50 | H51 | 1.111053 |
| C50 | H53 | 1.105242 |
| C50 | H52 | 1.104490 |
| C54 | C59 | 1.542099 |
| C54 | C55 | 1.547419 |
| C54 | C63 | 1.539924 |
| C55 | H58 | 1.111357 |
| C55 | H56 | 1.109487 |
| C55 | H57 | 1.103332 |
| C59 | H61 | 1.105955 |
| C59 | H62 | 1.110687 |
| C59 | H60 | 1.105897 |
| C63 | H65 | 1.106038 |
| C63 | H64 | 1.105407 |
| C63 | H66 | 1.110727 |
| C67 | N68 | 1.174443 |
Solvation input
| CPCM Dielectric | -0.01812882Eh |
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 | -1744.07281093 | Eh |
| Nuclear Repulsion | 3947.25917846 | Eh |
| Electronic Energy | -5691.33198940 | Eh |
| One Electron Energy | -10296.04807199 | Eh |
| Two Electron Energy | 4604.71608260 | Eh |
| Potential Energy | -3403.08287421 | Eh |
| Kinetic Energy | 1659.01006328 | Eh |
| Virial Ratio | 2.05127320 | |
| MP2 Energy | -1746.79316413 | Eh |
| Dispersion correction | -0.062482119 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.96746 | -44.49511 | 3.47235 |
| y | -34.45197 | 35.49193 | 1.03997 |
| z | -0.78816 | 0.62802 | -0.16014 |
| μ [Debye] | 9.22234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.07281093 | Eh |
| CPCM Dielectric | -0.01812882 | Eh |
| Nuclear Repulsion | 3947.25917846 | Eh |
| MP2 Energy | -1746.79316413 | Eh |
| Dispersion correction | -0.062482119 | Eh |
Report data
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