GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn02-ts-rxt-c1/3e-pcy3-6cn02-ts-rxt-c1-orcasp 3e_pcy3_6cn02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5822 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.137078 |
| Pd1 | O7 | 2.021386 |
| Pd1 | P27 | 2.229261 |
| O2 | H4 | 0.976807 |
| O2 | B5 | 1.569563 |
| O3 | B5 | 1.433706 |
| O3 | H26 | 0.971965 |
| B5 | C9 | 1.647440 |
| B5 | O6 | 1.467193 |
| O6 | H25 | 0.975502 |
| O7 | H8 | 0.979735 |
| C9 | C10 | 1.404460 |
| C9 | C11 | 1.436375 |
| C10 | H21 | 1.102000 |
| C10 | C14 | 1.427771 |
| C11 | C12 | 1.382932 |
| C11 | H19 | 1.100884 |
| C12 | C13 | 1.430158 |
| C12 | H20 | 1.101650 |
| C13 | C18 | 1.418888 |
| C13 | C14 | 1.441830 |
| C14 | C15 | 1.425562 |
| C15 | H23 | 1.101099 |
| C15 | C16 | 1.383788 |
| C16 | H24 | 1.099091 |
| C16 | C17 | 1.431750 |
| C17 | C79 | 1.433517 |
| C17 | C18 | 1.400000 |
| C18 | H22 | 1.100242 |
| P27 | C62 | 1.862583 |
| P27 | C45 | 1.866432 |
| P27 | C28 | 1.877459 |
| C28 | C29 | 1.540438 |
| C28 | C42 | 1.542848 |
| C28 | H41 | 1.115107 |
| C29 | H39 | 1.108430 |
| C29 | H40 | 1.110994 |
| C29 | C30 | 1.535984 |
| C30 | H31 | 1.110124 |
| C30 | H32 | 1.113647 |
| C30 | C33 | 1.532892 |
| C33 | H35 | 1.113340 |
| C33 | H34 | 1.110002 |
| C33 | C36 | 1.532156 |
| C36 | H37 | 1.113459 |
| C36 | H38 | 1.110117 |
| C36 | C42 | 1.532507 |
| C42 | H43 | 1.112585 |
| C42 | H44 | 1.106406 |
| C45 | H61 | 1.114996 |
| C45 | C58 | 1.538959 |
| C45 | C46 | 1.541962 |
| C46 | H47 | 1.112910 |
| C46 | C49 | 1.534780 |
| C46 | H48 | 1.108219 |
| C49 | H50 | 1.109874 |
| C49 | C51 | 1.531730 |
| C49 | H57 | 1.113928 |
| C51 | C54 | 1.532684 |
| C51 | H53 | 1.110038 |
| C51 | H52 | 1.111219 |
| C54 | C58 | 1.535171 |
| C54 | H55 | 1.110494 |
| C54 | H56 | 1.113578 |
| C58 | H60 | 1.108453 |
| C58 | H59 | 1.108987 |
| C62 | H75 | 1.110461 |
| C62 | C76 | 1.538601 |
| C62 | C63 | 1.541508 |
| C63 | H65 | 1.110752 |
| C63 | C66 | 1.534890 |
| C63 | H64 | 1.108079 |
| C66 | H68 | 1.112972 |
| C66 | C69 | 1.534295 |
| C66 | H67 | 1.110009 |
| C69 | H74 | 1.110076 |
| C69 | H70 | 1.113647 |
| C69 | C71 | 1.534027 |
| C71 | H72 | 1.113128 |
| C71 | H73 | 1.110250 |
| C71 | C76 | 1.536555 |
| C76 | H77 | 1.112379 |
| C76 | H78 | 1.110962 |
| C79 | N80 | 1.174689 |
Solvation input
| CPCM Dielectric | -0.01817568Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.63362104 | Eh |
| Nuclear Repulsion | 5093.18148629 | Eh |
| Electronic Energy | -7068.81510733 | Eh |
| One Electron Energy | -12894.62023913 | Eh |
| Two Electron Energy | 5825.80513180 | Eh |
| Potential Energy | -3865.31907307 | Eh |
| Kinetic Energy | 1889.68545203 | Eh |
| Virial Ratio | 2.04548279 | |
| MP2 Energy | -1978.78139729 | Eh |
| Dispersion correction | -0.073513662 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.39193 | 45.93224 | -1.45969 |
| y | 5.74457 | -3.42538 | 2.31918 |
| z | 122.60664 | -122.36984 | 0.23680 |
| μ [Debye] | 6.99128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.63362104 | Eh |
| CPCM Dielectric | -0.01817568 | Eh |
| Nuclear Repulsion | 5093.18148629 | Eh |
| MP2 Energy | -1978.78139729 | Eh |
| Dispersion correction | -0.073513662 | Eh |
Report data
This HTML file
