GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-orcasp 3l-phdavephos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4336 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.005040 |
| Pd1 | C12 | 2.014274 |
| Pd1 | P31 | 2.442960 |
| O2 | H3 | 0.977996 |
| O4 | H5 | 0.982333 |
| O4 | H6 | 0.980479 |
| O7 | H8 | 0.973554 |
| O7 | B9 | 1.394005 |
| B9 | O10 | 1.370403 |
| B9 | O11 | 1.366277 |
| O10 | H29 | 0.973171 |
| O11 | H30 | 0.992995 |
| C12 | C13 | 1.395949 |
| C12 | C14 | 1.432408 |
| C13 | H24 | 1.099997 |
| C13 | C17 | 1.427340 |
| C14 | C15 | 1.389251 |
| C14 | H22 | 1.098665 |
| C15 | H23 | 1.102338 |
| C15 | C16 | 1.425012 |
| C16 | C21 | 1.425618 |
| C16 | C17 | 1.441984 |
| C17 | C18 | 1.426751 |
| C18 | C19 | 1.387261 |
| C18 | H27 | 1.101893 |
| C19 | H28 | 1.100862 |
| C19 | C20 | 1.421968 |
| C20 | H25 | 1.100685 |
| C20 | C21 | 1.387551 |
| C21 | H26 | 1.101643 |
| P31 | C43 | 1.845202 |
| P31 | C54 | 1.863270 |
| P31 | C32 | 1.855924 |
| C32 | C41 | 1.414041 |
| C32 | C33 | 1.407427 |
| C33 | H34 | 1.099696 |
| C33 | C35 | 1.405440 |
| C35 | C37 | 1.401703 |
| C35 | H36 | 1.100924 |
| C37 | C39 | 1.405344 |
| C37 | H38 | 1.100494 |
| C39 | H40 | 1.100615 |
| C39 | C41 | 1.400067 |
| C41 | H42 | 1.101766 |
| C43 | C52 | 1.410430 |
| C43 | C44 | 1.410492 |
| C44 | H45 | 1.102874 |
| C44 | C46 | 1.404500 |
| C46 | C48 | 1.403237 |
| C46 | H47 | 1.100892 |
| C48 | H49 | 1.100840 |
| C48 | C50 | 1.405099 |
| C50 | H51 | 1.100926 |
| C50 | C52 | 1.402816 |
| C52 | H53 | 1.099360 |
| C54 | C63 | 1.422895 |
| C54 | C55 | 1.413932 |
| C55 | C56 | 1.400923 |
| C55 | H62 | 1.099441 |
| C56 | H57 | 1.100357 |
| C56 | C58 | 1.401800 |
| C58 | H59 | 1.100578 |
| C58 | C60 | 1.399214 |
| C60 | C63 | 1.415769 |
| C60 | H61 | 1.100540 |
| C63 | C64 | 1.488138 |
| C64 | C65 | 1.412395 |
| C64 | C73 | 1.429911 |
| C65 | C67 | 1.402979 |
| C65 | H66 | 1.102108 |
| C67 | C69 | 1.402629 |
| C67 | H68 | 1.099577 |
| C69 | H70 | 1.100641 |
| C69 | C71 | 1.398411 |
| C71 | C73 | 1.417485 |
| C71 | H72 | 1.096724 |
| C73 | N74 | 1.404310 |
| N74 | C79 | 1.454055 |
| N74 | C75 | 1.457206 |
| C75 | H78 | 1.109212 |
| C75 | H77 | 1.103012 |
| C75 | H76 | 1.117872 |
| C79 | H82 | 1.118989 |
| C79 | H80 | 1.107838 |
| C79 | H81 | 1.107699 |
Solvation input
| CPCM Dielectric | -0.01792894Eh |
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 | -2313.08618571 | Eh |
| Nuclear Repulsion | 6470.26105905 | Eh |
| Electronic Energy | -8783.34724477 | Eh |
| One Electron Energy | -16105.65297798 | Eh |
| Two Electron Energy | 7322.30573322 | Eh |
| Potential Energy | -4538.93786829 | Eh |
| Kinetic Energy | 2225.85168258 | Eh |
| Virial Ratio | 2.03919152 | |
| MP2 Energy | -2316.7511117 | Eh |
| Dispersion correction | -0.086769458 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.66948 | -26.78700 | 1.88247 |
| y | 63.88594 | -62.63243 | 1.25352 |
| z | -17.00427 | 17.60434 | 0.60007 |
| μ [Debye] | 5.94753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.08618571 | Eh |
| CPCM Dielectric | -0.01792894 | Eh |
| Nuclear Repulsion | 6470.26105905 | Eh |
| MP2 Energy | -2316.7511117 | Eh |
| Dispersion correction | -0.086769458 | Eh |
Report data
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