GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-orcasp 3e_pcy3_6ome14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5724 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985633 |
| Pd1 | O4 | 2.104226 |
| Pd1 | C9 | 2.166514 |
| Pd1 | P27 | 2.284120 |
| O2 | H3 | 0.978222 |
| O4 | B7 | 1.510474 |
| O4 | H6 | 0.977623 |
| O5 | B7 | 1.413604 |
| O5 | H26 | 0.974717 |
| B7 | O8 | 1.409586 |
| O8 | H25 | 0.972413 |
| C9 | C11 | 1.438403 |
| C9 | C10 | 1.402729 |
| C10 | C14 | 1.421378 |
| C10 | H21 | 1.102532 |
| C11 | C12 | 1.384471 |
| C11 | H19 | 1.102813 |
| C12 | H20 | 1.102016 |
| C12 | C13 | 1.428987 |
| C13 | C14 | 1.442916 |
| C13 | C18 | 1.423858 |
| C14 | C15 | 1.429294 |
| C15 | H23 | 1.101220 |
| C15 | C16 | 1.380303 |
| C16 | C17 | 1.429254 |
| C16 | H24 | 1.099578 |
| C17 | O79 | 1.359786 |
| C17 | C18 | 1.395379 |
| C18 | H22 | 1.098540 |
| P27 | C62 | 1.868180 |
| P27 | C45 | 1.854287 |
| P27 | C28 | 1.865750 |
| C28 | C42 | 1.538781 |
| C28 | H41 | 1.115172 |
| C28 | C29 | 1.541205 |
| C29 | C30 | 1.534256 |
| C29 | H40 | 1.111148 |
| C29 | H39 | 1.108271 |
| C30 | H32 | 1.112813 |
| C30 | H31 | 1.109845 |
| C30 | C33 | 1.534024 |
| C33 | H35 | 1.113692 |
| C33 | H34 | 1.110195 |
| C33 | C36 | 1.534114 |
| C36 | C42 | 1.536931 |
| C36 | H38 | 1.110405 |
| C36 | H37 | 1.113397 |
| C42 | H43 | 1.111523 |
| C42 | H44 | 1.109705 |
| C45 | C58 | 1.537366 |
| C45 | H61 | 1.114794 |
| C45 | C46 | 1.540094 |
| C46 | H48 | 1.109169 |
| C46 | C49 | 1.534336 |
| C46 | H47 | 1.111451 |
| C49 | H57 | 1.112499 |
| C49 | H50 | 1.110248 |
| C49 | C51 | 1.534680 |
| C51 | H53 | 1.110267 |
| C51 | C54 | 1.534579 |
| C51 | H52 | 1.113863 |
| C54 | C58 | 1.537051 |
| C54 | H55 | 1.110478 |
| C54 | H56 | 1.113052 |
| C58 | H59 | 1.112066 |
| C58 | H60 | 1.109848 |
| C62 | H75 | 1.114271 |
| C62 | C76 | 1.541941 |
| C62 | C63 | 1.542551 |
| C63 | H65 | 1.114416 |
| C63 | H64 | 1.110273 |
| C63 | C66 | 1.534058 |
| C66 | H68 | 1.113583 |
| C66 | H67 | 1.110300 |
| C66 | C69 | 1.532363 |
| C69 | H74 | 1.110165 |
| C69 | C71 | 1.532334 |
| C69 | H70 | 1.113160 |
| C71 | C76 | 1.534313 |
| C71 | H72 | 1.114033 |
| C71 | H73 | 1.110081 |
| C76 | H78 | 1.109022 |
| C76 | H77 | 1.112284 |
| O79 | C80 | 1.414775 |
| C80 | H82 | 1.105682 |
| C80 | H83 | 1.113263 |
| C80 | H81 | 1.113276 |
Solvation input
| CPCM Dielectric | -0.01703878Eh |
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 | -1997.86328749 | Eh |
| Nuclear Repulsion | 4963.43622224 | Eh |
| Electronic Energy | -6961.29950973 | Eh |
| One Electron Energy | -12669.16588662 | Eh |
| Two Electron Energy | 5707.86637689 | Eh |
| Potential Energy | -3909.59679082 | Eh |
| Kinetic Energy | 1911.73350334 | Eh |
| Virial Ratio | 2.04505324 | |
| MP2 Energy | -2001.04681927 | Eh |
| Dispersion correction | -0.069352178 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.46874 | -36.77586 | 1.69289 |
| y | -48.29467 | 47.61828 | -0.67639 |
| z | 18.45171 | -17.11657 | 1.33513 |
| μ [Debye] | 5.74353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.86328749 | Eh |
| CPCM Dielectric | -0.01703878 | Eh |
| Nuclear Repulsion | 4963.43622224 | Eh |
| MP2 Energy | -2001.04681927 | Eh |
| Dispersion correction | -0.069352178 | Eh |
Report data
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