GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-07-ts-c2-c3/3v-tbudavephos-07-ts-c2-c3-orcasp 3v-tbudavephos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3696 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.973285 |
| Pd1 | P31 | 2.285050 |
| Pd1 | O7 | 2.189463 |
| O2 | B4 | 1.476132 |
| O2 | H3 | 0.976102 |
| B4 | O7 | 1.543578 |
| B4 | O6 | 1.472544 |
| B4 | O5 | 1.451161 |
| O5 | H29 | 0.972407 |
| O6 | H30 | 0.973346 |
| O7 | H8 | 0.973309 |
| O9 | H11 | 1.017672 |
| O9 | H10 | 0.977020 |
| H12 | C14 | 1.098909 |
| H13 | C15 | 1.102126 |
| C14 | C15 | 1.387813 |
| C14 | C17 | 1.430546 |
| C15 | C18 | 1.425674 |
| H16 | C19 | 1.101649 |
| C17 | C20 | 1.391199 |
| C18 | C19 | 1.425058 |
| C18 | C21 | 1.442159 |
| C19 | C22 | 1.387804 |
| C20 | C21 | 1.428734 |
| C20 | H24 | 1.098771 |
| C21 | C25 | 1.426391 |
| C22 | H23 | 1.100635 |
| C22 | C26 | 1.421535 |
| C25 | H27 | 1.101782 |
| C25 | C26 | 1.387472 |
| C26 | H28 | 1.100845 |
| P31 | C32 | 1.959990 |
| P31 | C58 | 1.877928 |
| P31 | C45 | 1.941781 |
| C32 | C37 | 1.539791 |
| C32 | C33 | 1.540036 |
| C32 | C41 | 1.543781 |
| C33 | H34 | 1.107392 |
| C33 | H35 | 1.110914 |
| C33 | H36 | 1.107088 |
| C37 | H38 | 1.105941 |
| C37 | H39 | 1.110827 |
| C37 | H40 | 1.105696 |
| C41 | H42 | 1.110893 |
| C41 | H44 | 1.106746 |
| C41 | H43 | 1.108383 |
| C45 | C50 | 1.537895 |
| C45 | C54 | 1.539363 |
| C45 | C46 | 1.537775 |
| C46 | H47 | 1.110488 |
| C46 | H49 | 1.104988 |
| C46 | H48 | 1.108270 |
| C50 | H51 | 1.110502 |
| C50 | H53 | 1.103848 |
| C50 | H52 | 1.106442 |
| C54 | H55 | 1.110841 |
| C54 | H57 | 1.104076 |
| C54 | H56 | 1.105849 |
| C58 | C85 | 1.418547 |
| C58 | C59 | 1.428740 |
| C59 | C79 | 1.420160 |
| C59 | C60 | 1.494642 |
| C60 | C69 | 1.437844 |
| C60 | C61 | 1.408066 |
| C61 | C62 | 1.400553 |
| C61 | H68 | 1.095073 |
| C62 | H63 | 1.099323 |
| C62 | C64 | 1.401871 |
| C64 | C66 | 1.398554 |
| C64 | H65 | 1.100724 |
| C66 | C69 | 1.421968 |
| C66 | H67 | 1.095389 |
| C69 | N70 | 1.401103 |
| N70 | C75 | 1.451156 |
| N70 | C71 | 1.457151 |
| C71 | H72 | 1.110466 |
| C71 | H74 | 1.114654 |
| C71 | H73 | 1.103830 |
| C75 | H76 | 1.115518 |
| C75 | H77 | 1.108500 |
| C75 | H78 | 1.107348 |
| C79 | H80 | 1.099150 |
| C79 | C81 | 1.394400 |
| C81 | H82 | 1.100566 |
| C81 | C83 | 1.402528 |
| C83 | H84 | 1.100337 |
| C83 | C85 | 1.397085 |
| C85 | H86 | 1.094162 |
Solvation input
| CPCM Dielectric | -0.01759702Eh |
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 | -2165.85359689 | Eh |
| Nuclear Repulsion | 6086.14643915 | Eh |
| Electronic Energy | -8252.00003604 | Eh |
| One Electron Energy | -15140.06368637 | Eh |
| Two Electron Energy | 6888.06365033 | Eh |
| Potential Energy | -4245.05590678 | Eh |
| Kinetic Energy | 2079.20230989 | Eh |
| Virial Ratio | 2.04167526 | |
| MP2 Energy | -2169.33670751 | Eh |
| Dispersion correction | -0.086693522 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.88574 | 28.24678 | -1.63897 |
| y | 37.66104 | -35.55217 | 2.10887 |
| z | 68.42721 | -67.01253 | 1.41469 |
| μ [Debye] | 7.68232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.85359689 | Eh |
| CPCM Dielectric | -0.01759702 | Eh |
| Nuclear Repulsion | 6086.14643915 | Eh |
| MP2 Energy | -2169.33670751 | Eh |
| Dispersion correction | -0.086693522 | Eh |
Report data
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