GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-06-c2-h2o 3m-tbudavephos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/932 |
| 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 | P31 | 2.285434 |
| Pd1 | O2 | 2.145950 |
| Pd1 | C12 | 1.978554 |
| Pd1 | O7 | 2.223363 |
| O2 | H3 | 0.975288 |
| O2 | B4 | 1.561436 |
| B4 | O6 | 1.446871 |
| B4 | O7 | 1.527573 |
| B4 | O5 | 1.422142 |
| O5 | H29 | 0.976963 |
| O6 | H30 | 0.972186 |
| O7 | H8 | 0.975201 |
| O9 | H11 | 0.991489 |
| O9 | H10 | 0.977318 |
| C12 | C13 | 1.391163 |
| C12 | C14 | 1.431185 |
| C13 | C17 | 1.428790 |
| C13 | H24 | 1.099730 |
| C14 | C15 | 1.388349 |
| C14 | H22 | 1.099507 |
| C15 | C16 | 1.425327 |
| C15 | H23 | 1.102004 |
| C16 | C21 | 1.425200 |
| C16 | C17 | 1.442085 |
| C17 | C18 | 1.426394 |
| C18 | C19 | 1.387470 |
| C18 | H27 | 1.101861 |
| C19 | H28 | 1.100854 |
| C19 | C20 | 1.421547 |
| C20 | H25 | 1.100597 |
| C20 | C21 | 1.387638 |
| C21 | H26 | 1.101566 |
| P31 | C32 | 1.943556 |
| P31 | C58 | 1.869700 |
| P31 | C45 | 1.934323 |
| C32 | C33 | 1.538906 |
| C32 | C37 | 1.538408 |
| C32 | C41 | 1.542682 |
| C33 | H34 | 1.104969 |
| C33 | H35 | 1.106852 |
| C33 | H36 | 1.109904 |
| C37 | H39 | 1.110715 |
| C37 | H38 | 1.106199 |
| C37 | H40 | 1.105883 |
| C41 | H43 | 1.106912 |
| C41 | H42 | 1.111034 |
| C41 | H44 | 1.111028 |
| C45 | C50 | 1.538820 |
| C45 | C54 | 1.539616 |
| C45 | C46 | 1.537753 |
| C46 | H48 | 1.110386 |
| C46 | H47 | 1.103916 |
| C46 | H49 | 1.108597 |
| C50 | H53 | 1.110437 |
| C50 | H52 | 1.104516 |
| C50 | H51 | 1.106955 |
| C54 | H57 | 1.103827 |
| C54 | H55 | 1.110681 |
| C54 | H56 | 1.105933 |
| C58 | C59 | 1.428553 |
| C58 | C85 | 1.417928 |
| C59 | C60 | 1.494083 |
| C59 | C79 | 1.419152 |
| C60 | C69 | 1.439879 |
| C60 | C61 | 1.407110 |
| C61 | C62 | 1.403852 |
| C61 | H68 | 1.096272 |
| C62 | H63 | 1.099325 |
| C62 | C64 | 1.398826 |
| C64 | H65 | 1.100932 |
| C64 | C66 | 1.401396 |
| C66 | C69 | 1.425412 |
| C66 | H67 | 1.097213 |
| C69 | N70 | 1.390362 |
| N70 | C75 | 1.450952 |
| N70 | C71 | 1.455661 |
| C71 | H74 | 1.112921 |
| C71 | H72 | 1.112161 |
| C71 | H73 | 1.098160 |
| C75 | H78 | 1.107480 |
| C75 | H76 | 1.107994 |
| C75 | H77 | 1.116885 |
| C79 | C81 | 1.395005 |
| C79 | H80 | 1.099589 |
| C81 | C83 | 1.402618 |
| C81 | H82 | 1.100577 |
| C83 | H84 | 1.100247 |
| C83 | C85 | 1.397580 |
| C85 | H86 | 1.095113 |
Solvation input
| CPCM Dielectric | -0.01937726Eh |
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 | -2165.86757676 | Eh |
| Nuclear Repulsion | 6073.97687586 | Eh |
| Electronic Energy | -8239.84445262 | Eh |
| One Electron Energy | -15114.61651922 | Eh |
| Two Electron Energy | 6874.77206659 | Eh |
| Potential Energy | -4245.00896714 | Eh |
| Kinetic Energy | 2079.14139038 | Eh |
| Virial Ratio | 2.04171250 | |
| MP2 Energy | -2169.34881331 | Eh |
| Dispersion correction | -0.086427830 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.68151 | -20.05835 | 1.62316 |
| y | -55.02055 | 52.40309 | -2.61746 |
| z | 34.69050 | -33.21151 | 1.47899 |
| μ [Debye] | 8.68430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.86757676 | Eh |
| CPCM Dielectric | -0.01937726 | Eh |
| Nuclear Repulsion | 6073.97687586 | Eh |
| MP2 Energy | -2169.34881331 | Eh |
| Dispersion correction | -0.086427830 | Eh |
Report data
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