GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-orcasp 9a-cbujohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3216 |
| 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 | 2.175780 |
| Pd1 | O9 | 2.192966 |
| Pd1 | P31 | 2.225976 |
| Pd1 | C17 | 1.979787 |
| O2 | H3 | 0.974479 |
| O2 | B4 | 1.509764 |
| B4 | O7 | 1.536453 |
| B4 | O5 | 1.442894 |
| B4 | O6 | 1.452079 |
| O5 | H29 | 0.971610 |
| O6 | H30 | 0.972456 |
| O7 | H8 | 0.977602 |
| O9 | H11 | 1.044879 |
| O9 | H10 | 0.975985 |
| H12 | C14 | 1.102956 |
| H13 | C15 | 1.102259 |
| C14 | C15 | 1.388681 |
| C14 | C17 | 1.432805 |
| C15 | C18 | 1.425745 |
| H16 | C19 | 1.101644 |
| C17 | C20 | 1.393023 |
| C18 | C19 | 1.425548 |
| C18 | C21 | 1.443048 |
| C19 | C22 | 1.387443 |
| C20 | C21 | 1.427460 |
| C20 | H24 | 1.101233 |
| C21 | C25 | 1.426814 |
| C22 | H23 | 1.100632 |
| C22 | C26 | 1.422008 |
| C25 | H27 | 1.101751 |
| C25 | C26 | 1.387101 |
| C26 | H28 | 1.100887 |
| P31 | C53 | 1.850304 |
| P31 | C32 | 1.842262 |
| P31 | C64 | 1.851798 |
| C32 | C51 | 1.410227 |
| C32 | C33 | 1.424399 |
| C33 | C40 | 1.497359 |
| C33 | C34 | 1.408874 |
| C34 | C36 | 1.402854 |
| C34 | H35 | 1.100638 |
| C36 | H37 | 1.100476 |
| C36 | C38 | 1.401352 |
| C38 | H39 | 1.100366 |
| C38 | C51 | 1.402187 |
| C40 | C41 | 1.409875 |
| C40 | C49 | 1.413359 |
| C41 | H48 | 1.100899 |
| C41 | C42 | 1.404319 |
| C42 | H47 | 1.100561 |
| C42 | C43 | 1.405342 |
| C43 | C45 | 1.404810 |
| C43 | H44 | 1.100672 |
| C45 | H46 | 1.099661 |
| C45 | C49 | 1.404875 |
| C49 | H50 | 1.099001 |
| C51 | H52 | 1.098144 |
| C53 | H63 | 1.106039 |
| C53 | C54 | 1.549761 |
| C53 | C60 | 1.553376 |
| C54 | H59 | 1.108562 |
| C54 | H55 | 1.110281 |
| C54 | C56 | 1.552346 |
| C56 | H58 | 1.108574 |
| C56 | C60 | 1.553152 |
| C56 | H57 | 1.108299 |
| C60 | H61 | 1.107939 |
| C60 | H62 | 1.107716 |
| C64 | H74 | 1.110299 |
| C64 | C65 | 1.560087 |
| C64 | C71 | 1.561739 |
| C65 | H70 | 1.108239 |
| C65 | C67 | 1.550954 |
| C65 | H66 | 1.104902 |
| C67 | C71 | 1.549924 |
| C67 | H69 | 1.107956 |
| C67 | H68 | 1.106564 |
| C71 | H73 | 1.108135 |
| C71 | H72 | 1.109855 |
Solvation input
| CPCM Dielectric | -0.01709027Eh |
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 | -2029.94471821 | Eh |
| Nuclear Repulsion | 5218.82229242 | Eh |
| Electronic Energy | -7248.76701062 | Eh |
| One Electron Energy | -13225.27725525 | Eh |
| Two Electron Energy | 5976.51024463 | Eh |
| Potential Energy | -3973.78607654 | Eh |
| Kinetic Energy | 1943.84135833 | Eh |
| Virial Ratio | 2.04429547 | |
| MP2 Energy | -2033.12495147 | Eh |
| Dispersion correction | -0.074704042 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.93984 | -30.62866 | 0.31118 |
| y | 75.56422 | -73.36419 | 2.20003 |
| z | -32.91098 | 32.50003 | -0.41095 |
| μ [Debye] | 5.74347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.94471821 | Eh |
| CPCM Dielectric | -0.01709027 | Eh |
| Nuclear Repulsion | 5218.82229242 | Eh |
| MP2 Energy | -2033.12495147 | Eh |
| Dispersion correction | -0.074704042 | Eh |
Report data
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