GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-25-ts-t5-t6/3d-pcpt3-25-ts-t5-t6-orcasp 3d-pcpt3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4914 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.173114 |
| Pd1 | O2 | 2.127219 |
| Pd1 | O27 | 1.989061 |
| Pd1 | P31 | 2.299266 |
| O2 | H3 | 0.975094 |
| O2 | B4 | 1.511418 |
| B4 | O6 | 1.429742 |
| B4 | O5 | 1.436234 |
| B4 | O7 | 1.574533 |
| O5 | H30 | 0.971597 |
| O6 | H29 | 0.970518 |
| O7 | H9 | 0.978610 |
| O7 | H8 | 1.201397 |
| C10 | C12 | 1.438934 |
| C10 | C11 | 1.400482 |
| C11 | H22 | 1.104488 |
| C11 | C15 | 1.425993 |
| C12 | C13 | 1.385704 |
| C12 | H20 | 1.102392 |
| C13 | C14 | 1.427863 |
| C13 | H21 | 1.102145 |
| C14 | C19 | 1.424628 |
| C14 | C15 | 1.443528 |
| C15 | C16 | 1.426332 |
| C16 | H25 | 1.101568 |
| C16 | C17 | 1.387027 |
| C17 | C18 | 1.421499 |
| C17 | H26 | 1.100625 |
| C18 | H23 | 1.100662 |
| C18 | C19 | 1.387978 |
| C19 | H24 | 1.101424 |
| O27 | H28 | 0.977694 |
| P31 | C46 | 1.858647 |
| P31 | C60 | 1.850082 |
| P31 | C32 | 1.861709 |
| C32 | C33 | 1.563818 |
| C32 | C42 | 1.558002 |
| C32 | H45 | 1.111202 |
| C33 | H40 | 1.107400 |
| C33 | H41 | 1.109846 |
| C33 | C34 | 1.538142 |
| C34 | C37 | 1.532915 |
| C34 | H36 | 1.108955 |
| C34 | H35 | 1.112153 |
| C37 | H39 | 1.108987 |
| C37 | H38 | 1.112706 |
| C37 | C42 | 1.535935 |
| C42 | H43 | 1.108140 |
| C42 | H44 | 1.111573 |
| C46 | C57 | 1.547898 |
| C46 | H47 | 1.112451 |
| C46 | C48 | 1.562375 |
| C48 | H49 | 1.108598 |
| C48 | C50 | 1.549222 |
| C48 | H56 | 1.108347 |
| C50 | H55 | 1.108999 |
| C50 | H51 | 1.108383 |
| C50 | C52 | 1.536000 |
| C52 | C57 | 1.534078 |
| C52 | H54 | 1.108634 |
| C52 | H53 | 1.112709 |
| C57 | H59 | 1.108374 |
| C57 | H58 | 1.108076 |
| C60 | H61 | 1.107391 |
| C60 | C62 | 1.559479 |
| C60 | C71 | 1.553613 |
| C62 | H63 | 1.109796 |
| C62 | H64 | 1.109455 |
| C62 | C65 | 1.541295 |
| C65 | H66 | 1.112368 |
| C65 | H70 | 1.108744 |
| C65 | C67 | 1.535377 |
| C67 | H68 | 1.112016 |
| C67 | H69 | 1.108851 |
| C67 | C71 | 1.536574 |
| C71 | H73 | 1.108635 |
| C71 | H72 | 1.106407 |
Solvation input
| CPCM Dielectric | -0.01280860Eh |
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 | -1842.33487195 | Eh |
| Nuclear Repulsion | 4303.87133417 | Eh |
| Electronic Energy | -6146.20620612 | Eh |
| One Electron Energy | -11145.48858791 | Eh |
| Two Electron Energy | 4999.28238179 | Eh |
| Potential Energy | -3599.26559181 | Eh |
| Kinetic Energy | 1756.93071986 | Eh |
| Virial Ratio | 2.04860986 | |
| MP2 Energy | -1845.21639566 | Eh |
| Dispersion correction | -0.062682353 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.13680 | 39.64080 | -0.49600 |
| y | -12.87061 | 12.83882 | -0.03179 |
| z | -16.88167 | 16.34504 | -0.53663 |
| μ [Debye] | 1.85915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.33487195 | Eh |
| CPCM Dielectric | -0.0128086 | Eh |
| Nuclear Repulsion | 4303.87133417 | Eh |
| MP2 Energy | -1845.21639566 | Eh |
| Dispersion correction | -0.062682353 | Eh |
Report data
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