GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-orcasp 3h_ptbu3_6cn01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5676 |
| 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 | 1.977252 |
| Pd1 | P27 | 2.280961 |
| Pd1 | O8 | 2.133179 |
| Pd1 | O4 | 2.158293 |
| O2 | H3 | 0.980162 |
| O4 | B7 | 1.540226 |
| O4 | H6 | 0.977740 |
| O5 | H25 | 0.970655 |
| O5 | B7 | 1.429465 |
| B7 | C9 | 1.611437 |
| B7 | O8 | 1.553151 |
| O8 | H26 | 0.977630 |
| C9 | C11 | 1.431729 |
| C9 | C10 | 1.393792 |
| C10 | H21 | 1.101741 |
| C10 | C14 | 1.424398 |
| C11 | H19 | 1.102021 |
| C11 | C12 | 1.385307 |
| C12 | H20 | 1.101724 |
| C12 | C13 | 1.427125 |
| C13 | C14 | 1.443508 |
| C13 | C18 | 1.420140 |
| C14 | C15 | 1.427204 |
| C15 | H23 | 1.101051 |
| C15 | C16 | 1.382733 |
| C16 | H24 | 1.099129 |
| C16 | C17 | 1.432749 |
| C17 | C18 | 1.398493 |
| C17 | C67 | 1.433573 |
| C18 | H22 | 1.100266 |
| P27 | C28 | 1.939460 |
| P27 | C54 | 1.936419 |
| P27 | C41 | 1.943810 |
| C28 | C33 | 1.540818 |
| C28 | C29 | 1.541889 |
| C28 | C37 | 1.540042 |
| C29 | H30 | 1.107659 |
| C29 | H32 | 1.102168 |
| C29 | H31 | 1.110525 |
| C33 | H34 | 1.110549 |
| C33 | H35 | 1.107944 |
| C33 | H36 | 1.104637 |
| C37 | H39 | 1.105402 |
| C37 | H38 | 1.111003 |
| C37 | H40 | 1.104580 |
| C41 | C46 | 1.546178 |
| C41 | C50 | 1.539186 |
| C41 | C42 | 1.542170 |
| C42 | H44 | 1.106080 |
| C42 | H45 | 1.110290 |
| C42 | H43 | 1.106569 |
| C46 | H48 | 1.110761 |
| C46 | H47 | 1.107516 |
| C46 | H49 | 1.102725 |
| C50 | H53 | 1.105642 |
| C50 | H52 | 1.105539 |
| C50 | H51 | 1.110697 |
| C54 | C55 | 1.545991 |
| C54 | C59 | 1.542892 |
| C54 | C63 | 1.540111 |
| C55 | H57 | 1.102181 |
| C55 | H58 | 1.110999 |
| C55 | H56 | 1.106032 |
| C59 | H62 | 1.110558 |
| C59 | H60 | 1.107426 |
| C59 | H61 | 1.105567 |
| C63 | H64 | 1.106192 |
| C63 | H66 | 1.110774 |
| C63 | H65 | 1.104817 |
| C67 | N68 | 1.174817 |
Solvation input
| CPCM Dielectric | -0.01776153Eh |
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 | -1744.08589021 | Eh |
| Nuclear Repulsion | 3868.31575505 | Eh |
| Electronic Energy | -5612.40164526 | Eh |
| One Electron Energy | -10137.96932716 | Eh |
| Two Electron Energy | 4525.56768190 | Eh |
| Potential Energy | -3403.06571877 | Eh |
| Kinetic Energy | 1658.97982856 | Eh |
| Virial Ratio | 2.05130024 | |
| MP2 Energy | -1746.7985112 | Eh |
| Dispersion correction | -0.061378831 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.20525 | 45.24162 | 4.03637 |
| y | -89.08593 | 88.68504 | -0.40088 |
| z | 66.85089 | -66.44781 | 0.40307 |
| μ [Debye] | 10.36090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.08589021 | Eh |
| CPCM Dielectric | -0.01776153 | Eh |
| Nuclear Repulsion | 3868.31575505 | Eh |
| MP2 Energy | -1746.7985112 | Eh |
| Dispersion correction | -0.061378831 | Eh |
Report data
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