GENERAL INFO
| Title: | /3c-phdavephos/3c-phdavephos-08-c3-boh3 3c-phdavephos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1407 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.977978 |
| Pd1 | O9 | 2.168835 |
| Pd1 | P31 | 2.237727 |
| Pd1 | O7 | 2.159305 |
| O2 | B4 | 1.452948 |
| O2 | H3 | 0.972048 |
| B4 | O6 | 1.441492 |
| B4 | O7 | 1.521889 |
| B4 | O5 | 1.521461 |
| O5 | H29 | 0.974530 |
| O6 | H30 | 0.971358 |
| O7 | H8 | 0.979311 |
| O9 | H11 | 0.976289 |
| O9 | H10 | 1.047679 |
| H12 | C14 | 1.101930 |
| H13 | C15 | 1.101959 |
| C14 | C17 | 1.430194 |
| C14 | C15 | 1.387340 |
| C15 | C18 | 1.425804 |
| H16 | C19 | 1.101705 |
| C17 | C20 | 1.390711 |
| C18 | C19 | 1.425617 |
| C18 | C21 | 1.443554 |
| C19 | C22 | 1.387716 |
| C20 | H24 | 1.100378 |
| C20 | C21 | 1.427884 |
| C21 | C25 | 1.426761 |
| C22 | C26 | 1.421754 |
| C22 | H23 | 1.100670 |
| C25 | H27 | 1.101771 |
| C25 | C26 | 1.387371 |
| C26 | H28 | 1.100890 |
| P31 | C43 | 1.850344 |
| P31 | C54 | 1.849337 |
| P31 | C32 | 1.840432 |
| C32 | C33 | 1.408938 |
| C32 | C41 | 1.409564 |
| C33 | C35 | 1.404449 |
| C33 | H34 | 1.101915 |
| C35 | H36 | 1.100475 |
| C35 | C37 | 1.402866 |
| C37 | H38 | 1.100871 |
| C37 | C39 | 1.406222 |
| C39 | C41 | 1.402437 |
| C39 | H40 | 1.100934 |
| C41 | H42 | 1.100046 |
| C43 | C52 | 1.412048 |
| C43 | C44 | 1.409647 |
| C44 | H45 | 1.099645 |
| C44 | C46 | 1.403653 |
| C46 | C48 | 1.402781 |
| C46 | H47 | 1.100649 |
| C48 | C50 | 1.404103 |
| C48 | H49 | 1.100683 |
| C50 | H51 | 1.100465 |
| C50 | C52 | 1.400687 |
| C52 | H53 | 1.098271 |
| C54 | C55 | 1.412403 |
| C54 | C63 | 1.424108 |
| C55 | C56 | 1.401310 |
| C55 | H62 | 1.099522 |
| C56 | C58 | 1.401665 |
| C56 | H57 | 1.100293 |
| C58 | H59 | 1.100548 |
| C58 | C60 | 1.400688 |
| C60 | C63 | 1.413814 |
| C60 | H61 | 1.100737 |
| C63 | C64 | 1.494195 |
| C64 | C73 | 1.431845 |
| C64 | C65 | 1.409438 |
| C65 | C67 | 1.401404 |
| C65 | H66 | 1.100345 |
| C67 | H68 | 1.098873 |
| C67 | C69 | 1.400829 |
| C69 | H70 | 1.100621 |
| C69 | C71 | 1.402661 |
| C71 | C73 | 1.420283 |
| C71 | H72 | 1.098486 |
| C73 | N74 | 1.403742 |
| N74 | C75 | 1.452450 |
| N74 | C79 | 1.454323 |
| C75 | H78 | 1.119350 |
| C75 | H76 | 1.107992 |
| C75 | H77 | 1.106422 |
| C79 | H82 | 1.103295 |
| C79 | H80 | 1.118559 |
| C79 | H81 | 1.109337 |
Solvation input
| CPCM Dielectric | -0.01990929Eh |
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 | -2313.14362192 | Eh |
| Nuclear Repulsion | 6612.70442440 | Eh |
| Electronic Energy | -8925.84804632 | Eh |
| One Electron Energy | -16391.43259145 | Eh |
| Two Electron Energy | 7465.58454513 | Eh |
| Potential Energy | -4538.94684608 | Eh |
| Kinetic Energy | 2225.80322417 | Eh |
| Virial Ratio | 2.03923995 | |
| MP2 Energy | -2316.81260058 | Eh |
| Dispersion correction | -0.088868790 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.48704 | -6.19524 | 0.29180 |
| y | -91.28383 | 89.51237 | -1.77146 |
| z | 35.89954 | -34.98542 | 0.91413 |
| μ [Debye] | 5.12085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.14362192 | Eh |
| CPCM Dielectric | -0.01990929 | Eh |
| Nuclear Repulsion | 6612.7044244 | Eh |
| MP2 Energy | -2316.81260058 | Eh |
| Dispersion correction | -0.088868790 | Eh |
Report data
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