GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3 9a-cbujohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/674 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.169726 |
| Pd1 | P31 | 2.210933 |
| Pd1 | C17 | 1.973357 |
| O2 | H3 | 0.974646 |
| O2 | B4 | 1.494134 |
| B4 | O7 | 1.542704 |
| B4 | O6 | 1.466813 |
| B4 | O5 | 1.445276 |
| O5 | H29 | 0.972677 |
| O6 | H30 | 0.974406 |
| O7 | H8 | 0.974960 |
| O9 | H11 | 1.009510 |
| O9 | H10 | 0.976808 |
| H12 | C14 | 1.100347 |
| H13 | C15 | 1.102198 |
| C14 | C17 | 1.429845 |
| C14 | C15 | 1.388827 |
| C15 | C18 | 1.425970 |
| H16 | C19 | 1.101691 |
| C17 | C20 | 1.392419 |
| C18 | C21 | 1.443477 |
| C18 | C19 | 1.425609 |
| C19 | C22 | 1.387670 |
| C20 | C21 | 1.427176 |
| C20 | H24 | 1.100644 |
| C21 | C25 | 1.427188 |
| C22 | H23 | 1.100641 |
| C22 | C26 | 1.421982 |
| C25 | H27 | 1.101723 |
| C25 | C26 | 1.387204 |
| C26 | H28 | 1.100924 |
| P31 | C53 | 1.853843 |
| P31 | C32 | 1.858782 |
| P31 | C64 | 1.849338 |
| C32 | C51 | 1.412986 |
| C32 | C33 | 1.426617 |
| C33 | C40 | 1.493006 |
| C33 | C34 | 1.411998 |
| C34 | H35 | 1.100576 |
| C34 | C36 | 1.401081 |
| C36 | C38 | 1.400780 |
| C36 | H37 | 1.100367 |
| C38 | C51 | 1.401755 |
| C38 | H39 | 1.100361 |
| C40 | C41 | 1.413506 |
| C40 | C49 | 1.410667 |
| C41 | C42 | 1.403326 |
| C41 | H48 | 1.103127 |
| C42 | H47 | 1.101344 |
| C42 | C43 | 1.405122 |
| C43 | H44 | 1.100329 |
| C43 | C45 | 1.403077 |
| C45 | C49 | 1.403797 |
| C45 | H46 | 1.100827 |
| C49 | H50 | 1.099539 |
| C51 | H52 | 1.097800 |
| C53 | C54 | 1.560644 |
| C53 | H63 | 1.110837 |
| C53 | C60 | 1.563796 |
| C54 | H59 | 1.108496 |
| C54 | H55 | 1.106456 |
| C54 | C56 | 1.549053 |
| C56 | H58 | 1.107443 |
| C56 | C60 | 1.550739 |
| C56 | H57 | 1.107818 |
| C60 | H62 | 1.108545 |
| C60 | H61 | 1.108184 |
| C64 | C71 | 1.550687 |
| C64 | H74 | 1.106709 |
| C64 | C65 | 1.554471 |
| C65 | C67 | 1.551189 |
| C65 | H70 | 1.106991 |
| C65 | H66 | 1.106827 |
| C67 | H68 | 1.108109 |
| C67 | C71 | 1.551268 |
| C67 | H69 | 1.108536 |
| C71 | H73 | 1.108822 |
| C71 | H72 | 1.109946 |
Solvation input
| CPCM Dielectric | -0.01754591Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2029.93665278 | Eh |
| Nuclear Repulsion | 5218.71891278 | Eh |
| Electronic Energy | -7248.65556556 | Eh |
| One Electron Energy | -13224.66465262 | Eh |
| Two Electron Energy | 5976.00908705 | Eh |
| Potential Energy | -3973.80199489 | Eh |
| Kinetic Energy | 1943.86534211 | Eh |
| Virial Ratio | 2.04427843 | |
| MP2 Energy | -2033.11875341 | Eh |
| Dispersion correction | -0.074633523 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.90927 | -56.36015 | 0.54912 |
| y | 59.22181 | -56.70969 | 2.51212 |
| z | 46.32981 | -45.26850 | 1.06131 |
| μ [Debye] | 7.07089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.93665278 | Eh |
| CPCM Dielectric | -0.01754591 | Eh |
| Nuclear Repulsion | 5218.71891278 | Eh |
| MP2 Energy | -2033.11875341 | Eh |
| Dispersion correction | -0.074633523 | Eh |
Report data
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