GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-orcasp 3h_ptbu3_6cn05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5668 |
| 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 | 1.964068 |
| Pd1 | O2 | 2.144065 |
| Pd1 | P27 | 2.299998 |
| Pd1 | O7 | 2.218970 |
| O2 | B4 | 1.552436 |
| O2 | H3 | 0.977452 |
| B4 | O5 | 1.439777 |
| B4 | O6 | 1.429075 |
| B4 | O7 | 1.531686 |
| O5 | H26 | 0.972281 |
| O6 | H25 | 0.971600 |
| O7 | H8 | 0.976155 |
| C9 | C11 | 1.431463 |
| C9 | C10 | 1.394820 |
| C10 | H21 | 1.101933 |
| C10 | C14 | 1.426261 |
| C11 | H19 | 1.100543 |
| C11 | C12 | 1.386159 |
| C12 | C13 | 1.427486 |
| C12 | H20 | 1.101602 |
| C13 | C14 | 1.443259 |
| C13 | C18 | 1.419075 |
| C14 | C15 | 1.427612 |
| C15 | H23 | 1.101073 |
| C15 | C16 | 1.382641 |
| C16 | H24 | 1.099222 |
| C16 | C17 | 1.432548 |
| C17 | C67 | 1.433030 |
| C17 | C18 | 1.399058 |
| C18 | H22 | 1.100189 |
| P27 | C54 | 1.943089 |
| P27 | C28 | 1.948396 |
| P27 | C41 | 1.947220 |
| C28 | C29 | 1.542156 |
| C28 | C37 | 1.546576 |
| C28 | C33 | 1.539161 |
| C29 | H32 | 1.106051 |
| C29 | H30 | 1.110714 |
| C29 | H31 | 1.106990 |
| C33 | H34 | 1.110698 |
| C33 | H35 | 1.106000 |
| C33 | H36 | 1.105073 |
| C37 | H40 | 1.109897 |
| C37 | H39 | 1.111043 |
| C37 | H38 | 1.104075 |
| C41 | C46 | 1.542298 |
| C41 | C42 | 1.542039 |
| C41 | C50 | 1.541549 |
| C42 | H45 | 1.110289 |
| C42 | H44 | 1.104482 |
| C42 | H43 | 1.105133 |
| C46 | H49 | 1.110545 |
| C46 | H47 | 1.102093 |
| C46 | H48 | 1.101905 |
| C50 | H52 | 1.103657 |
| C50 | H51 | 1.110651 |
| C50 | H53 | 1.105914 |
| C54 | C59 | 1.542783 |
| C54 | C63 | 1.540637 |
| C54 | C55 | 1.539412 |
| C55 | H57 | 1.105468 |
| C55 | H56 | 1.111030 |
| C55 | H58 | 1.103840 |
| C59 | H60 | 1.108494 |
| C59 | H62 | 1.102564 |
| C59 | H61 | 1.110626 |
| C63 | H66 | 1.110419 |
| C63 | H65 | 1.108481 |
| C63 | H64 | 1.104962 |
| C67 | N68 | 1.174710 |
Solvation input
| CPCM Dielectric | -0.01910176Eh |
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 | -1744.12170190 | Eh |
| Nuclear Repulsion | 3873.50114942 | Eh |
| Electronic Energy | -5617.62285132 | Eh |
| One Electron Energy | -10147.94696745 | Eh |
| Two Electron Energy | 4530.32411613 | Eh |
| Potential Energy | -3403.16876386 | Eh |
| Kinetic Energy | 1659.04706196 | Eh |
| Virial Ratio | 2.05127922 | |
| MP2 Energy | -1746.84089343 | Eh |
| Dispersion correction | -0.062197966 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.50236 | 6.51679 | 4.01443 |
| y | -93.20944 | 91.29273 | -1.91672 |
| z | 31.03875 | -31.14151 | -0.10277 |
| μ [Debye] | 11.31030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.1217019 | Eh |
| CPCM Dielectric | -0.01910176 | Eh |
| Nuclear Repulsion | 3873.50114942 | Eh |
| MP2 Energy | -1746.84089343 | Eh |
| Dispersion correction | -0.062197966 | Eh |
Report data
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