GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-orcasp 3h_ptbu3_6cn12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5654 |
| 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 | O2 | 1.974906 |
| Pd1 | O4 | 2.115266 |
| Pd1 | P27 | 2.272701 |
| O2 | H3 | 0.978949 |
| O4 | B7 | 1.591515 |
| O4 | H6 | 0.979712 |
| O5 | B7 | 1.425669 |
| O5 | H25 | 0.973549 |
| B7 | O8 | 1.473073 |
| B7 | C9 | 1.633830 |
| O8 | H26 | 0.973326 |
| C9 | C11 | 1.435663 |
| C9 | C10 | 1.400141 |
| C10 | C14 | 1.427858 |
| C10 | H21 | 1.102020 |
| C11 | C12 | 1.383505 |
| C11 | H19 | 1.101049 |
| C12 | H20 | 1.101896 |
| C12 | C13 | 1.430573 |
| C13 | C18 | 1.417973 |
| C13 | C14 | 1.442456 |
| C14 | C15 | 1.426159 |
| C15 | H23 | 1.101044 |
| C15 | C16 | 1.385531 |
| C16 | H24 | 1.099072 |
| C16 | C17 | 1.430611 |
| C17 | C67 | 1.433500 |
| C17 | C18 | 1.400701 |
| C18 | H22 | 1.100242 |
| P27 | C28 | 1.946594 |
| P27 | C54 | 1.939545 |
| P27 | C41 | 1.946282 |
| C28 | C37 | 1.541452 |
| C28 | C29 | 1.542022 |
| C28 | C33 | 1.545613 |
| C29 | H30 | 1.107031 |
| C29 | H31 | 1.109843 |
| C29 | H32 | 1.104992 |
| C33 | H34 | 1.110996 |
| C33 | H36 | 1.101493 |
| C33 | H35 | 1.104543 |
| C37 | H38 | 1.103367 |
| C37 | H39 | 1.105996 |
| C37 | H40 | 1.110832 |
| C41 | C46 | 1.542203 |
| C41 | C50 | 1.539165 |
| C41 | C42 | 1.544544 |
| C42 | H43 | 1.107134 |
| C42 | H45 | 1.110779 |
| C42 | H44 | 1.104197 |
| C46 | H49 | 1.105528 |
| C46 | H47 | 1.107054 |
| C46 | H48 | 1.110569 |
| C50 | H53 | 1.106057 |
| C50 | H51 | 1.110573 |
| C50 | H52 | 1.105612 |
| C54 | C55 | 1.540461 |
| C54 | C63 | 1.541457 |
| C54 | C59 | 1.541539 |
| C55 | H58 | 1.110217 |
| C55 | H56 | 1.108162 |
| C55 | H57 | 1.105066 |
| C59 | H60 | 1.106646 |
| C59 | H62 | 1.110369 |
| C59 | H61 | 1.101536 |
| C63 | H66 | 1.110596 |
| C63 | H64 | 1.104310 |
| C63 | H65 | 1.105045 |
| C67 | N68 | 1.174735 |
Solvation input
| CPCM Dielectric | -0.01962946Eh |
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 | -1744.05886951 | Eh |
| Nuclear Repulsion | 4010.58639800 | Eh |
| Electronic Energy | -5754.64526751 | Eh |
| One Electron Energy | -10421.97644115 | Eh |
| Two Electron Energy | 4667.33117363 | Eh |
| Potential Energy | -3403.10439694 | Eh |
| Kinetic Energy | 1659.04552742 | Eh |
| Virial Ratio | 2.05124232 | |
| MP2 Energy | -1746.77884822 | Eh |
| Dispersion correction | -0.064708025 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.59164 | 22.08666 | -3.50498 |
| y | 80.67316 | -81.12665 | -0.45349 |
| z | -47.80884 | 47.15658 | -0.65227 |
| μ [Debye] | 9.13493 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.05886951 | Eh |
| CPCM Dielectric | -0.01962946 | Eh |
| Nuclear Repulsion | 4010.586398 | Eh |
| MP2 Energy | -1746.77884822 | Eh |
| Dispersion correction | -0.064708025 | Eh |
Report data
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