GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-42-p1/9e-pcbu3-42-p1-orcasp 9e-pcbu3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2942 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H50OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.046200 |
| Pd1 | C4 | 2.030860 |
| Pd1 | P55 | 2.278917 |
| Pd1 | P21 | 2.413418 |
| O2 | H3 | 0.976528 |
| C4 | C6 | 1.431208 |
| C4 | C5 | 1.395375 |
| C5 | C9 | 1.427954 |
| C5 | H16 | 1.102687 |
| C6 | H14 | 1.100997 |
| C6 | C7 | 1.389062 |
| C7 | H15 | 1.102457 |
| C7 | C8 | 1.425372 |
| C8 | C13 | 1.425665 |
| C8 | C9 | 1.443167 |
| C9 | C10 | 1.427000 |
| C10 | C11 | 1.387084 |
| C10 | H19 | 1.101890 |
| C11 | C12 | 1.422078 |
| C11 | H20 | 1.100918 |
| C12 | H17 | 1.100683 |
| C12 | C13 | 1.387379 |
| C13 | H18 | 1.101735 |
| P21 | C44 | 1.845278 |
| P21 | C22 | 1.863412 |
| P21 | C33 | 1.865497 |
| C22 | H29 | 1.110701 |
| C22 | C23 | 1.555548 |
| C22 | C30 | 1.555888 |
| C23 | C25 | 1.548648 |
| C23 | H24 | 1.109722 |
| C23 | H28 | 1.110641 |
| C25 | C30 | 1.550272 |
| C25 | H26 | 1.109641 |
| C25 | H27 | 1.108592 |
| C30 | H32 | 1.110265 |
| C30 | H31 | 1.108479 |
| C33 | H40 | 1.109297 |
| C33 | C34 | 1.559940 |
| C33 | C41 | 1.557481 |
| C34 | H35 | 1.107994 |
| C34 | C37 | 1.548584 |
| C34 | H36 | 1.108644 |
| C37 | H39 | 1.108351 |
| C37 | H38 | 1.108753 |
| C37 | C41 | 1.549215 |
| C41 | H43 | 1.108706 |
| C41 | H42 | 1.108429 |
| C44 | H54 | 1.111964 |
| C44 | C45 | 1.551721 |
| C44 | C51 | 1.553982 |
| C45 | H50 | 1.108061 |
| C45 | H46 | 1.110546 |
| C45 | C47 | 1.551868 |
| C47 | H49 | 1.108370 |
| C47 | H48 | 1.108714 |
| C47 | C51 | 1.552199 |
| C51 | H52 | 1.107078 |
| C51 | H53 | 1.108183 |
| P55 | C67 | 1.855769 |
| P55 | C78 | 1.859462 |
| P55 | C56 | 1.859156 |
| C56 | C57 | 1.558547 |
| C56 | C64 | 1.558226 |
| C56 | H63 | 1.104857 |
| C57 | H58 | 1.108604 |
| C57 | H62 | 1.108267 |
| C57 | C59 | 1.552878 |
| C59 | H61 | 1.107776 |
| C59 | C64 | 1.551022 |
| C59 | H60 | 1.107548 |
| C64 | H66 | 1.109645 |
| C64 | H65 | 1.108443 |
| C67 | C68 | 1.554798 |
| C67 | C75 | 1.556971 |
| C67 | H74 | 1.111021 |
| C68 | H70 | 1.109033 |
| C68 | C71 | 1.550698 |
| C68 | H69 | 1.107900 |
| C71 | H73 | 1.108631 |
| C71 | H72 | 1.108535 |
| C71 | C75 | 1.550882 |
| C75 | H77 | 1.105922 |
| C75 | H76 | 1.107604 |
| C78 | C79 | 1.554736 |
| C78 | H88 | 1.110157 |
| C78 | C85 | 1.557399 |
| C79 | H84 | 1.108376 |
| C79 | C81 | 1.550154 |
| C79 | H80 | 1.107681 |
| C81 | H82 | 1.107449 |
| C81 | H83 | 1.108747 |
| C81 | C85 | 1.551202 |
| C85 | H87 | 1.107912 |
| C85 | H86 | 1.104448 |
Solvation input
| CPCM Dielectric | -0.01432662Eh |
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 | -2205.91761095 | Eh |
| Nuclear Repulsion | 5545.91110424 | Eh |
| Electronic Energy | -7751.82871518 | Eh |
| One Electron Energy | -14116.36076505 | Eh |
| Two Electron Energy | 6364.53204987 | Eh |
| Potential Energy | -4325.46520078 | Eh |
| Kinetic Energy | 2119.54758983 | Eh |
| Virial Ratio | 2.04074927 | |
| MP2 Energy | -2209.09197927 | Eh |
| Dispersion correction | -0.081634290 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.88367 | -17.87095 | 2.01272 |
| y | -49.09170 | 46.44318 | -2.64852 |
| z | 4.07988 | -4.76153 | -0.68165 |
| μ [Debye] | 8.63102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2205.91761095 | Eh |
| CPCM Dielectric | -0.01432662 | Eh |
| Nuclear Repulsion | 5545.91110424 | Eh |
| MP2 Energy | -2209.09197927 | Eh |
| Dispersion correction | -0.081634290 | Eh |
Report data
This HTML file
