GENERAL INFO
| Title: | /3b-phjohnphos/3b-phjohnphos-03-c1 3b-phjohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1468 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.991630 |
| Pd1 | C10 | 2.325678 |
| Pd1 | O4 | 2.097731 |
| Pd1 | C9 | 2.274118 |
| Pd1 | P28 | 2.264567 |
| O2 | H3 | 0.978332 |
| O4 | H6 | 0.980709 |
| O4 | B7 | 1.601219 |
| O5 | H27 | 0.973246 |
| O5 | B7 | 1.443398 |
| B7 | C9 | 1.650873 |
| B7 | O8 | 1.435309 |
| O8 | H26 | 0.971357 |
| C9 | C10 | 1.425295 |
| C9 | C11 | 1.442033 |
| C10 | H21 | 1.104469 |
| C10 | C14 | 1.444964 |
| C11 | H19 | 1.099522 |
| C11 | C12 | 1.376420 |
| C12 | C13 | 1.437745 |
| C12 | H20 | 1.101775 |
| C13 | C18 | 1.420780 |
| C13 | C14 | 1.436047 |
| C14 | C15 | 1.419002 |
| C15 | H24 | 1.101744 |
| C15 | C16 | 1.392868 |
| C16 | C17 | 1.415919 |
| C16 | H25 | 1.100786 |
| C17 | H22 | 1.100517 |
| C17 | C18 | 1.392067 |
| C18 | H23 | 1.101403 |
| P28 | C50 | 1.833750 |
| P28 | C29 | 1.860061 |
| P28 | C61 | 1.840583 |
| C29 | C48 | 1.410595 |
| C29 | C30 | 1.426680 |
| C30 | C31 | 1.410346 |
| C30 | C37 | 1.492318 |
| C31 | C33 | 1.401689 |
| C31 | H32 | 1.100553 |
| C33 | H34 | 1.100488 |
| C33 | C35 | 1.401304 |
| C35 | C48 | 1.402367 |
| C35 | H36 | 1.100184 |
| C37 | C46 | 1.411394 |
| C37 | C38 | 1.411572 |
| C38 | H39 | 1.103178 |
| C38 | C40 | 1.403177 |
| C40 | H41 | 1.101013 |
| C40 | C42 | 1.403337 |
| C42 | C44 | 1.404910 |
| C42 | H43 | 1.100877 |
| C44 | C46 | 1.401195 |
| C44 | H45 | 1.100572 |
| C46 | H47 | 1.100534 |
| C48 | H49 | 1.099229 |
| C50 | C59 | 1.412821 |
| C50 | C51 | 1.402727 |
| C51 | C53 | 1.402307 |
| C51 | H52 | 1.096420 |
| C53 | H54 | 1.099708 |
| C53 | C55 | 1.401999 |
| C55 | H56 | 1.100687 |
| C55 | C57 | 1.405723 |
| C57 | C59 | 1.401040 |
| C57 | H58 | 1.100693 |
| C59 | H60 | 1.100679 |
| C61 | C70 | 1.407910 |
| C61 | C62 | 1.413323 |
| C62 | H63 | 1.102224 |
| C62 | C64 | 1.401054 |
| C64 | H65 | 1.100163 |
| C64 | C66 | 1.404570 |
| C66 | C68 | 1.403185 |
| C66 | H67 | 1.100688 |
| C68 | C70 | 1.404106 |
| C68 | H69 | 1.100712 |
| C70 | H71 | 1.098736 |
Solvation input
| CPCM Dielectric | -0.02115392Eh |
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 | -2103.28355164 | Eh |
| Nuclear Repulsion | 5582.59139292 | Eh |
| Electronic Energy | -7685.87494456 | Eh |
| One Electron Energy | -14046.43721565 | Eh |
| Two Electron Energy | 6360.56227109 | Eh |
| Potential Energy | -4119.95007187 | Eh |
| Kinetic Energy | 2016.66652023 | Eh |
| Virial Ratio | 2.04295060 | |
| MP2 Energy | -2106.57678675 | Eh |
| Dispersion correction | -0.079833540 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 77.20029 | -74.41673 | 2.78356 |
| y | 30.60528 | -29.75624 | 0.84905 |
| z | -100.61046 | 97.43313 | -3.17733 |
| μ [Debye] | 10.95174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.28355164 | Eh |
| CPCM Dielectric | -0.02115392 | Eh |
| Nuclear Repulsion | 5582.59139292 | Eh |
| MP2 Energy | -2106.57678675 | Eh |
| Dispersion correction | -0.079833540 | Eh |
Report data
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