GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-22-c5 3l-tbumephos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/952 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.287385 |
| Pd1 | O2 | 2.099809 |
| Pd1 | C10 | 1.981922 |
| O2 | B4 | 1.345991 |
| H3 | O27 | 1.015818 |
| B4 | O6 | 1.403008 |
| B4 | O5 | 1.393396 |
| O5 | H29 | 0.973342 |
| O6 | H30 | 0.974698 |
| O7 | H9 | 0.986773 |
| O7 | H8 | 0.975626 |
| C10 | C11 | 1.393203 |
| C10 | C12 | 1.427603 |
| C11 | H22 | 1.100947 |
| C11 | C15 | 1.427674 |
| C12 | H20 | 1.098591 |
| C12 | C13 | 1.389993 |
| C13 | H21 | 1.102233 |
| C13 | C14 | 1.425227 |
| C14 | C19 | 1.425359 |
| C14 | C15 | 1.442797 |
| C15 | C16 | 1.426983 |
| C16 | H25 | 1.101368 |
| C16 | C17 | 1.386901 |
| C17 | H26 | 1.100798 |
| C17 | C18 | 1.422043 |
| C18 | C19 | 1.387180 |
| C18 | H23 | 1.100595 |
| C19 | H24 | 1.101518 |
| O27 | H28 | 0.982866 |
| P31 | C45 | 1.941310 |
| P31 | C58 | 1.869449 |
| P31 | C32 | 1.961778 |
| C32 | C33 | 1.543239 |
| C32 | C37 | 1.542761 |
| C32 | C41 | 1.545148 |
| C33 | H36 | 1.100583 |
| C33 | H35 | 1.110392 |
| C33 | H34 | 1.105095 |
| C37 | H38 | 1.106746 |
| C37 | H40 | 1.103677 |
| C37 | H39 | 1.110261 |
| C41 | H44 | 1.104466 |
| C41 | H43 | 1.105730 |
| C41 | H42 | 1.110550 |
| C45 | C54 | 1.539349 |
| C45 | C46 | 1.535291 |
| C45 | C50 | 1.539166 |
| C46 | H49 | 1.099380 |
| C46 | H48 | 1.110674 |
| C46 | H47 | 1.101974 |
| C50 | H53 | 1.104882 |
| C50 | H51 | 1.108388 |
| C50 | H52 | 1.110458 |
| C54 | H56 | 1.107572 |
| C54 | H57 | 1.103031 |
| C54 | H55 | 1.110779 |
| C58 | C67 | 1.432605 |
| C58 | C59 | 1.414110 |
| C59 | C60 | 1.400234 |
| C59 | H66 | 1.095642 |
| C60 | C62 | 1.400106 |
| C60 | H61 | 1.100305 |
| C62 | H63 | 1.100430 |
| C62 | C64 | 1.399379 |
| C64 | H65 | 1.100643 |
| C64 | C67 | 1.413358 |
| C67 | C68 | 1.501159 |
| C68 | C69 | 1.423814 |
| C68 | C80 | 1.410368 |
| C69 | C70 | 1.511521 |
| C69 | C74 | 1.409292 |
| C70 | H71 | 1.107510 |
| C70 | H73 | 1.110767 |
| C70 | H72 | 1.107192 |
| C74 | C76 | 1.404891 |
| C74 | H75 | 1.101533 |
| C76 | C77 | 1.402248 |
| C76 | H79 | 1.101138 |
| C77 | C80 | 1.406401 |
| C77 | H78 | 1.099949 |
| C80 | H81 | 1.099043 |
Solvation input
| CPCM Dielectric | -0.01768742Eh |
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 | -2071.49531585 | Eh |
| Nuclear Repulsion | 5542.43884008 | Eh |
| Electronic Energy | -7613.93415593 | Eh |
| One Electron Energy | -13925.82201745 | Eh |
| Two Electron Energy | 6311.88786151 | Eh |
| Potential Energy | -4056.67543063 | Eh |
| Kinetic Energy | 1985.18011477 | Eh |
| Virial Ratio | 2.04347978 | |
| MP2 Energy | -2074.79955668 | Eh |
| Dispersion correction | -0.081352319 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.67935 | -35.20493 | -0.52558 |
| y | 86.79937 | -84.20283 | 2.59654 |
| z | -7.57438 | 9.75418 | 2.17980 |
| μ [Debye] | 8.72018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.49531585 | Eh |
| CPCM Dielectric | -0.01768742 | Eh |
| Nuclear Repulsion | 5542.43884008 | Eh |
| MP2 Energy | -2074.79955668 | Eh |
| Dispersion correction | -0.081352319 | Eh |
Report data
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