GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-orcasp 3g-ptbu2cy-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4698 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.976882 |
| Pd1 | C8 | 2.298399 |
| Pd1 | O4 | 2.052594 |
| Pd1 | C7 | 2.349492 |
| Pd1 | P24 | 2.367973 |
| O2 | H3 | 0.992223 |
| O4 | H5 | 0.978829 |
| H6 | C7 | 1.099374 |
| C7 | C9 | 1.434790 |
| C7 | C8 | 1.416967 |
| C8 | H19 | 1.100544 |
| C8 | C12 | 1.442191 |
| C9 | C10 | 1.378948 |
| C9 | H17 | 1.100184 |
| C10 | H18 | 1.101423 |
| C10 | C11 | 1.436854 |
| C11 | C16 | 1.420893 |
| C11 | C12 | 1.437448 |
| C12 | C13 | 1.419254 |
| C13 | C14 | 1.391944 |
| C13 | H22 | 1.100885 |
| C14 | H23 | 1.100368 |
| C14 | C15 | 1.416341 |
| C15 | H20 | 1.100508 |
| C15 | C16 | 1.392086 |
| C16 | H21 | 1.101478 |
| P24 | C25 | 1.936126 |
| P24 | C38 | 1.922919 |
| P24 | C51 | 1.890684 |
| C25 | C30 | 1.543219 |
| C25 | C26 | 1.545038 |
| C25 | C34 | 1.539430 |
| C26 | H28 | 1.111313 |
| C26 | H29 | 1.105345 |
| C26 | H27 | 1.106641 |
| C30 | H33 | 1.111277 |
| C30 | H32 | 1.105554 |
| C30 | H31 | 1.105070 |
| C34 | H36 | 1.106169 |
| C34 | H35 | 1.111063 |
| C34 | H37 | 1.105965 |
| C38 | C43 | 1.542485 |
| C38 | C47 | 1.538729 |
| C38 | C39 | 1.539928 |
| C39 | H42 | 1.105661 |
| C39 | H40 | 1.111197 |
| C39 | H41 | 1.104750 |
| C43 | H44 | 1.111072 |
| C43 | H45 | 1.103970 |
| C43 | H46 | 1.107837 |
| C47 | H50 | 1.105595 |
| C47 | H49 | 1.110147 |
| C47 | H48 | 1.102900 |
| C51 | C64 | 1.543839 |
| C51 | C52 | 1.543413 |
| C51 | H67 | 1.112915 |
| C52 | C55 | 1.535528 |
| C52 | H53 | 1.109086 |
| C52 | H54 | 1.110144 |
| C55 | H56 | 1.110407 |
| C55 | H63 | 1.110547 |
| C55 | C57 | 1.532085 |
| C57 | H59 | 1.110257 |
| C57 | C60 | 1.531727 |
| C57 | H58 | 1.113497 |
| C60 | C64 | 1.536704 |
| C60 | H62 | 1.113854 |
| C60 | H61 | 1.110338 |
| C64 | H65 | 1.107936 |
| C64 | H66 | 1.105535 |
Solvation input
| CPCM Dielectric | -0.01428701Eh |
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 | -1553.59161466 | Eh |
| Nuclear Repulsion | 3559.07951536 | Eh |
| Electronic Energy | -5112.67113002 | Eh |
| One Electron Energy | -9259.74247956 | Eh |
| Two Electron Energy | 4147.07134954 | Eh |
| Potential Energy | -3022.63663866 | Eh |
| Kinetic Energy | 1469.04502400 | Eh |
| Virial Ratio | 2.05755208 | |
| MP2 Energy | -1556.06619573 | Eh |
| Dispersion correction | -0.061776149 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 93.86855 | -92.93397 | 0.93459 |
| y | 85.75430 | -83.10307 | 2.65123 |
| z | 79.81537 | -77.50021 | 2.31516 |
| μ [Debye] | 9.25662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.59161466 | Eh |
| CPCM Dielectric | -0.01428701 | Eh |
| Nuclear Repulsion | 3559.07951536 | Eh |
| MP2 Energy | -1556.06619573 | Eh |
| Dispersion correction | -0.061776149 | Eh |
Report data
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