GENERAL INFO
| Title: | /3b-potol3/3b-potol3-23-ts-c5-c6/3b-potol3-23-ts-c5-c6-orcasp 3b-potol3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5040 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.124886 |
| Pd1 | O27 | 2.028106 |
| Pd1 | P31 | 2.259316 |
| Pd1 | C10 | 2.168381 |
| O2 | H3 | 0.992791 |
| O2 | B4 | 1.525476 |
| B4 | O5 | 1.422051 |
| B4 | O7 | 1.555569 |
| B4 | O6 | 1.450111 |
| O5 | H29 | 0.971860 |
| O6 | H30 | 0.973086 |
| O7 | H9 | 0.976203 |
| O7 | H8 | 1.305291 |
| H8 | C10 | 1.366139 |
| C10 | C12 | 1.435182 |
| C10 | C11 | 1.404824 |
| C11 | C15 | 1.423967 |
| C11 | H22 | 1.103118 |
| C12 | H20 | 1.100440 |
| C12 | C13 | 1.383679 |
| C13 | H21 | 1.101864 |
| C13 | C14 | 1.427824 |
| C14 | C19 | 1.424123 |
| C14 | C15 | 1.444675 |
| C15 | C16 | 1.426986 |
| C16 | H25 | 1.101268 |
| C16 | C17 | 1.386966 |
| C17 | C18 | 1.422037 |
| C17 | H26 | 1.100525 |
| C18 | C19 | 1.388317 |
| C18 | H23 | 1.100734 |
| C19 | H24 | 1.101236 |
| O27 | H28 | 0.983371 |
| P31 | C32 | 1.845689 |
| P31 | C46 | 1.843808 |
| P31 | C60 | 1.851689 |
| C32 | C44 | 1.412044 |
| C32 | C33 | 1.425469 |
| C33 | C38 | 1.411937 |
| C33 | C34 | 1.506344 |
| C34 | H35 | 1.105755 |
| C34 | H37 | 1.113191 |
| C34 | H36 | 1.107881 |
| C38 | C40 | 1.400781 |
| C38 | H39 | 1.101551 |
| C40 | C42 | 1.402402 |
| C40 | H41 | 1.100644 |
| C42 | C44 | 1.400399 |
| C42 | H43 | 1.100284 |
| C44 | H45 | 1.099657 |
| C46 | C47 | 1.408435 |
| C46 | C55 | 1.422488 |
| C47 | H48 | 1.099854 |
| C47 | C49 | 1.400668 |
| C49 | H50 | 1.100313 |
| C49 | C51 | 1.401926 |
| C51 | C52 | 1.401360 |
| C51 | H54 | 1.100684 |
| C52 | C55 | 1.409736 |
| C52 | H53 | 1.101325 |
| C55 | C56 | 1.503988 |
| C56 | H58 | 1.109602 |
| C56 | H59 | 1.106349 |
| C56 | H57 | 1.109233 |
| C60 | C61 | 1.409172 |
| C60 | C69 | 1.426702 |
| C61 | C63 | 1.399999 |
| C61 | H62 | 1.097322 |
| C63 | H64 | 1.100324 |
| C63 | C65 | 1.400665 |
| C65 | H68 | 1.100782 |
| C65 | C66 | 1.401765 |
| C66 | H67 | 1.101577 |
| C66 | C69 | 1.411406 |
| C69 | C70 | 1.507754 |
| C70 | H73 | 1.107037 |
| C70 | H72 | 1.109338 |
| C70 | H71 | 1.105853 |
Solvation input
| CPCM Dielectric | -0.01827365Eh |
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 | -2066.73753259 | Eh |
| Nuclear Repulsion | 5273.21558538 | Eh |
| Electronic Energy | -7339.95311796 | Eh |
| One Electron Energy | -13382.39647908 | Eh |
| Two Electron Energy | 6042.44336112 | Eh |
| Potential Energy | -4047.09816160 | Eh |
| Kinetic Energy | 1980.36062901 | Eh |
| Virial Ratio | 2.04361675 | |
| MP2 Energy | -2069.97329158 | Eh |
| Dispersion correction | -0.075321182 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.51707 | -36.07446 | 1.44261 |
| y | 105.47171 | -102.36704 | 3.10468 |
| z | 4.91789 | -4.93289 | -0.01501 |
| μ [Debye] | 8.70185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.73753259 | Eh |
| CPCM Dielectric | -0.01827365 | Eh |
| Nuclear Repulsion | 5273.21558538 | Eh |
| MP2 Energy | -2069.97329158 | Eh |
| Dispersion correction | -0.075321182 | Eh |
Report data
This HTML file
