GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-24-t5/3e-pcy3-24-t5-orcasp 3e-pcy3-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4848 |
| 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 | O27 | 1.973696 |
| Pd1 | C10 | 2.024844 |
| Pd1 | O2 | 2.227236 |
| Pd1 | P31 | 2.393836 |
| O2 | H3 | 0.976453 |
| O2 | B4 | 1.414044 |
| B4 | O6 | 1.359896 |
| B4 | O5 | 1.367034 |
| O5 | H30 | 0.973354 |
| O6 | H29 | 0.986849 |
| O7 | H8 | 0.977371 |
| O7 | H9 | 0.991683 |
| C10 | C12 | 1.435349 |
| C10 | C11 | 1.397291 |
| C11 | H22 | 1.103131 |
| C11 | C15 | 1.428724 |
| C12 | C13 | 1.391084 |
| C12 | H20 | 1.102285 |
| C13 | C14 | 1.425350 |
| C13 | H21 | 1.102290 |
| C14 | C19 | 1.425750 |
| C14 | C15 | 1.443298 |
| C15 | C16 | 1.426736 |
| C16 | C17 | 1.386977 |
| C16 | H25 | 1.101440 |
| C17 | C18 | 1.421998 |
| C17 | H26 | 1.100806 |
| C18 | C19 | 1.387031 |
| C18 | H23 | 1.100608 |
| C19 | H24 | 1.101549 |
| O27 | H28 | 0.977876 |
| P31 | C66 | 1.870741 |
| P31 | C32 | 1.875474 |
| P31 | C49 | 1.860353 |
| C32 | C46 | 1.537792 |
| C32 | H45 | 1.119210 |
| C32 | C33 | 1.542498 |
| C33 | H44 | 1.110025 |
| C33 | C34 | 1.534947 |
| C33 | H43 | 1.110701 |
| C34 | H35 | 1.110003 |
| C34 | H36 | 1.114183 |
| C34 | C37 | 1.534381 |
| C37 | H39 | 1.113399 |
| C37 | H38 | 1.110058 |
| C37 | C40 | 1.534125 |
| C40 | C46 | 1.536435 |
| C40 | H41 | 1.113587 |
| C40 | H42 | 1.110229 |
| C46 | H47 | 1.111487 |
| C46 | H48 | 1.109602 |
| C49 | H65 | 1.115175 |
| C49 | C50 | 1.539483 |
| C49 | C62 | 1.537422 |
| C50 | H51 | 1.113156 |
| C50 | C53 | 1.534510 |
| C50 | H52 | 1.109015 |
| C53 | H61 | 1.112335 |
| C53 | H54 | 1.110372 |
| C53 | C55 | 1.534238 |
| C55 | C58 | 1.534195 |
| C55 | H56 | 1.114065 |
| C55 | H57 | 1.110362 |
| C58 | C62 | 1.537180 |
| C58 | H60 | 1.113009 |
| C58 | H59 | 1.110549 |
| C62 | H64 | 1.109156 |
| C62 | H63 | 1.111239 |
| C66 | C80 | 1.543610 |
| C66 | H79 | 1.114342 |
| C66 | C67 | 1.542239 |
| C67 | H68 | 1.110617 |
| C67 | C70 | 1.535149 |
| C67 | H69 | 1.110636 |
| C70 | H72 | 1.114197 |
| C70 | H71 | 1.110226 |
| C70 | C73 | 1.532738 |
| C73 | C75 | 1.532552 |
| C73 | H78 | 1.110309 |
| C73 | H74 | 1.111608 |
| C75 | H76 | 1.114261 |
| C75 | C80 | 1.534308 |
| C75 | H77 | 1.110113 |
| C80 | H82 | 1.109034 |
| C80 | H81 | 1.110840 |
Solvation input
| CPCM Dielectric | -0.01445843Eh |
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 | -1959.91383300 | Eh |
| Nuclear Repulsion | 4876.43298273 | Eh |
| Electronic Energy | -6836.34681573 | Eh |
| One Electron Energy | -12444.59888745 | Eh |
| Two Electron Energy | 5608.25207172 | Eh |
| Potential Energy | -3833.92070395 | Eh |
| Kinetic Energy | 1874.00687096 | Eh |
| Virial Ratio | 2.04584133 | |
| MP2 Energy | -1963.03359332 | Eh |
| Dispersion correction | -0.069731122 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 79.84035 | -77.91388 | 1.92647 |
| y | -25.09204 | 26.07281 | 0.98077 |
| z | -1.60876 | 0.37012 | -1.23864 |
| μ [Debye] | 6.33282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.913833 | Eh |
| CPCM Dielectric | -0.01445843 | Eh |
| Nuclear Repulsion | 4876.43298273 | Eh |
| MP2 Energy | -1963.03359332 | Eh |
| Dispersion correction | -0.069731122 | Eh |
Report data
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