GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-orcasp 3e-pcy3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4846 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.141604 |
| Pd1 | C10 | 2.175713 |
| Pd1 | O27 | 1.987744 |
| Pd1 | P31 | 2.316253 |
| O2 | H3 | 0.973468 |
| O2 | B4 | 1.534403 |
| B4 | O6 | 1.421967 |
| B4 | O7 | 1.552959 |
| B4 | O5 | 1.439845 |
| O5 | H30 | 0.972753 |
| O6 | H29 | 0.971820 |
| O7 | H9 | 0.977672 |
| O7 | H8 | 1.229071 |
| H8 | C10 | 1.437446 |
| C10 | C12 | 1.436365 |
| C10 | C11 | 1.401251 |
| C11 | C15 | 1.425425 |
| C11 | H22 | 1.103692 |
| C12 | H20 | 1.102180 |
| C12 | C13 | 1.385543 |
| C13 | H21 | 1.102112 |
| C13 | C14 | 1.427319 |
| C14 | C19 | 1.424922 |
| C14 | C15 | 1.444344 |
| C15 | C16 | 1.427050 |
| C16 | C17 | 1.386777 |
| C16 | H25 | 1.101534 |
| C17 | H26 | 1.100660 |
| C17 | C18 | 1.421803 |
| C18 | H23 | 1.100723 |
| C18 | C19 | 1.387819 |
| C19 | H24 | 1.101483 |
| O27 | H28 | 0.977789 |
| P31 | C66 | 1.869544 |
| P31 | C32 | 1.869255 |
| P31 | C49 | 1.860812 |
| C32 | H45 | 1.115819 |
| C32 | C46 | 1.538390 |
| C32 | C33 | 1.541574 |
| C33 | H43 | 1.110319 |
| C33 | H44 | 1.109670 |
| C33 | C34 | 1.534593 |
| C34 | C37 | 1.534471 |
| C34 | H36 | 1.113873 |
| C34 | H35 | 1.110008 |
| C37 | C40 | 1.534109 |
| C37 | H38 | 1.110085 |
| C37 | H39 | 1.113491 |
| C40 | H41 | 1.113541 |
| C40 | H42 | 1.110269 |
| C40 | C46 | 1.536433 |
| C46 | H48 | 1.110024 |
| C46 | H47 | 1.111477 |
| C49 | H65 | 1.114680 |
| C49 | C50 | 1.539863 |
| C49 | C62 | 1.538156 |
| C50 | C53 | 1.533979 |
| C50 | H52 | 1.107987 |
| C50 | H51 | 1.112845 |
| C53 | H61 | 1.112376 |
| C53 | H54 | 1.110338 |
| C53 | C55 | 1.533405 |
| C55 | H57 | 1.110365 |
| C55 | H56 | 1.114040 |
| C55 | C58 | 1.533626 |
| C58 | H59 | 1.110517 |
| C58 | H60 | 1.112925 |
| C58 | C62 | 1.537458 |
| C62 | H64 | 1.108981 |
| C62 | H63 | 1.111677 |
| C66 | H79 | 1.113617 |
| C66 | C80 | 1.543438 |
| C66 | C67 | 1.539670 |
| C67 | H68 | 1.110307 |
| C67 | C70 | 1.536011 |
| C67 | H69 | 1.111520 |
| C70 | H72 | 1.114155 |
| C70 | C73 | 1.532939 |
| C70 | H71 | 1.110522 |
| C73 | H74 | 1.111963 |
| C73 | H78 | 1.110247 |
| C73 | C75 | 1.532616 |
| C75 | H76 | 1.114030 |
| C75 | C80 | 1.533391 |
| C75 | H77 | 1.110183 |
| C80 | H81 | 1.112445 |
| C80 | H82 | 1.110035 |
Solvation input
| CPCM Dielectric | -0.01448646Eh |
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 | -1959.88470781 | Eh |
| Nuclear Repulsion | 4878.92711652 | Eh |
| Electronic Energy | -6838.81182433 | Eh |
| One Electron Energy | -12450.46092457 | Eh |
| Two Electron Energy | 5611.64910024 | Eh |
| Potential Energy | -3833.81985962 | Eh |
| Kinetic Energy | 1873.93515181 | Eh |
| Virial Ratio | 2.04586581 | |
| MP2 Energy | -1963.00795656 | Eh |
| Dispersion correction | -0.068806818 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.38156 | -61.09501 | 1.28655 |
| y | -39.18215 | 38.74919 | -0.43296 |
| z | -41.96359 | 40.88490 | -1.07869 |
| μ [Debye] | 4.40710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.88470781 | Eh |
| CPCM Dielectric | -0.01448646 | Eh |
| Nuclear Repulsion | 4878.92711652 | Eh |
| MP2 Energy | -1963.00795656 | Eh |
| Dispersion correction | -0.068806818 | Eh |
Report data
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