GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-orcasp 3h_ptbu3_6cn02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5674 |
| 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 | O7 | 2.004248 |
| Pd1 | P27 | 2.298174 |
| Pd1 | O2 | 2.109796 |
| O2 | B5 | 1.553146 |
| O2 | H4 | 0.977910 |
| O3 | B5 | 1.441688 |
| O3 | H26 | 0.971731 |
| B5 | C9 | 1.654773 |
| B5 | O6 | 1.460749 |
| O6 | H25 | 0.974585 |
| O7 | H8 | 0.981443 |
| C9 | C10 | 1.407793 |
| C9 | C11 | 1.437122 |
| C10 | C14 | 1.429904 |
| C10 | H21 | 1.102213 |
| C11 | C12 | 1.381724 |
| C11 | H19 | 1.101643 |
| C12 | C13 | 1.431217 |
| C12 | H20 | 1.101834 |
| C13 | C14 | 1.441537 |
| C13 | C18 | 1.418002 |
| C14 | C15 | 1.424559 |
| C15 | H23 | 1.100935 |
| C15 | C16 | 1.384525 |
| C16 | C17 | 1.430808 |
| C16 | H24 | 1.099008 |
| C17 | C67 | 1.433110 |
| C17 | C18 | 1.400381 |
| C18 | H22 | 1.100120 |
| P27 | C28 | 1.936248 |
| P27 | C41 | 1.936100 |
| P27 | C54 | 1.935205 |
| C28 | C33 | 1.541274 |
| C28 | C29 | 1.541495 |
| C28 | C37 | 1.540708 |
| C29 | H30 | 1.110012 |
| C29 | H31 | 1.104819 |
| C29 | H32 | 1.108286 |
| C33 | H36 | 1.101068 |
| C33 | H35 | 1.104511 |
| C33 | H34 | 1.110854 |
| C37 | H38 | 1.110830 |
| C37 | H40 | 1.105770 |
| C37 | H39 | 1.104331 |
| C41 | C50 | 1.538712 |
| C41 | C46 | 1.539003 |
| C41 | C42 | 1.545534 |
| C42 | H45 | 1.109342 |
| C42 | H43 | 1.106505 |
| C42 | H44 | 1.102224 |
| C46 | H48 | 1.109576 |
| C46 | H49 | 1.104883 |
| C46 | H47 | 1.103779 |
| C50 | H51 | 1.105857 |
| C50 | H53 | 1.111032 |
| C50 | H52 | 1.104974 |
| C54 | C63 | 1.538830 |
| C54 | C55 | 1.541958 |
| C54 | C59 | 1.545090 |
| C55 | H57 | 1.105691 |
| C55 | H58 | 1.110655 |
| C55 | H56 | 1.107733 |
| C59 | H60 | 1.110745 |
| C59 | H62 | 1.104012 |
| C59 | H61 | 1.107835 |
| C63 | H64 | 1.105908 |
| C63 | H66 | 1.110764 |
| C63 | H65 | 1.105528 |
| C67 | N68 | 1.174729 |
Solvation input
| CPCM Dielectric | -0.01938107Eh |
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 | -1744.05269074 | Eh |
| Nuclear Repulsion | 3986.46884656 | Eh |
| Electronic Energy | -5730.52153730 | Eh |
| One Electron Energy | -10373.42701621 | Eh |
| Two Electron Energy | 4642.90547890 | Eh |
| Potential Energy | -3403.11470778 | Eh |
| Kinetic Energy | 1659.06201703 | Eh |
| Virial Ratio | 2.05122815 | |
| MP2 Energy | -1746.77256696 | Eh |
| Dispersion correction | -0.064439495 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.73711 | 21.00937 | 2.27226 |
| y | 100.39018 | -99.02129 | 1.36890 |
| z | -52.61050 | 51.67887 | -0.93163 |
| μ [Debye] | 7.14646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.05269074 | Eh |
| CPCM Dielectric | -0.01938107 | Eh |
| Nuclear Repulsion | 3986.46884656 | Eh |
| MP2 Energy | -1746.77256696 | Eh |
| Dispersion correction | -0.064439495 | Eh |
Report data
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