GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-09-c3 3l-tbumephos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/973 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.978311 |
| Pd1 | O4 | 2.059158 |
| Pd1 | O2 | 2.285352 |
| Pd1 | P24 | 2.308390 |
| O2 | H3 | 0.981240 |
| O2 | H6 | 1.042977 |
| O4 | H5 | 0.976303 |
| C7 | C9 | 1.428930 |
| C7 | C8 | 1.394486 |
| C8 | H19 | 1.101473 |
| C8 | C12 | 1.428647 |
| C9 | H17 | 1.099199 |
| C9 | C10 | 1.387727 |
| C10 | H18 | 1.102208 |
| C10 | C11 | 1.425179 |
| C11 | C12 | 1.442499 |
| C11 | C16 | 1.425177 |
| C12 | C13 | 1.426721 |
| C13 | H22 | 1.101739 |
| C13 | C14 | 1.387423 |
| C14 | H23 | 1.100916 |
| C14 | C15 | 1.421654 |
| C15 | C16 | 1.387636 |
| C15 | H20 | 1.100638 |
| C16 | H21 | 1.101710 |
| P24 | C51 | 1.872322 |
| P24 | C38 | 1.939927 |
| P24 | C25 | 1.933304 |
| C25 | C34 | 1.538982 |
| C25 | C30 | 1.538766 |
| C25 | C26 | 1.538347 |
| C26 | H28 | 1.104969 |
| C26 | H27 | 1.105840 |
| C26 | H29 | 1.110927 |
| C30 | H31 | 1.104293 |
| C30 | H33 | 1.110546 |
| C30 | H32 | 1.107459 |
| C34 | H37 | 1.109164 |
| C34 | H36 | 1.110628 |
| C34 | H35 | 1.104587 |
| C38 | C43 | 1.540396 |
| C38 | C39 | 1.537836 |
| C38 | C47 | 1.543392 |
| C39 | H40 | 1.110987 |
| C39 | H41 | 1.106389 |
| C39 | H42 | 1.106105 |
| C43 | H44 | 1.110944 |
| C43 | H46 | 1.107461 |
| C43 | H45 | 1.108543 |
| C47 | H49 | 1.106977 |
| C47 | H50 | 1.109262 |
| C47 | H48 | 1.110836 |
| C51 | C52 | 1.416333 |
| C51 | C60 | 1.424990 |
| C52 | H59 | 1.094830 |
| C52 | C53 | 1.398805 |
| C53 | C55 | 1.401295 |
| C53 | H54 | 1.100371 |
| C55 | C57 | 1.396929 |
| C55 | H56 | 1.100486 |
| C57 | C60 | 1.416374 |
| C57 | H58 | 1.100598 |
| C60 | C61 | 1.494686 |
| C61 | C62 | 1.425544 |
| C61 | C73 | 1.409330 |
| C62 | C63 | 1.512991 |
| C62 | C67 | 1.411349 |
| C63 | H64 | 1.108185 |
| C63 | H66 | 1.109510 |
| C63 | H65 | 1.107347 |
| C67 | H68 | 1.101711 |
| C67 | C69 | 1.402379 |
| C69 | H72 | 1.099609 |
| C69 | C70 | 1.399085 |
| C70 | H71 | 1.099661 |
| C70 | C73 | 1.403030 |
| C73 | H74 | 1.098154 |
Solvation input
| CPCM Dielectric | -0.01691698Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1819.56851736 | Eh |
| Nuclear Repulsion | 4571.36380411 | Eh |
| Electronic Energy | -6390.93232147 | Eh |
| One Electron Energy | -11639.00997667 | Eh |
| Two Electron Energy | 5248.07765520 | Eh |
| Potential Energy | -3553.44872646 | Eh |
| Kinetic Energy | 1733.88020910 | Eh |
| Virial Ratio | 2.04941997 | |
| MP2 Energy | -1822.49886096 | Eh |
| Dispersion correction | -0.074320033 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.95985 | -19.88232 | 2.07753 |
| y | 70.28356 | -68.55502 | 1.72854 |
| z | 50.30201 | -49.35940 | 0.94260 |
| μ [Debye] | 7.27527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.56851736 | Eh |
| CPCM Dielectric | -0.01691698 | Eh |
| Nuclear Repulsion | 4571.36380411 | Eh |
| MP2 Energy | -1822.49886096 | Eh |
| Dispersion correction | -0.074320033 | Eh |
Report data
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