GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-36-ts-rxt-yb 3a-iprjohnphos-36-ts-rxt-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1488 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.227908 |
| Pd1 | O2 | 2.002056 |
| Pd1 | O8 | 2.133605 |
| O2 | H3 | 0.980101 |
| O4 | H6 | 0.978009 |
| O4 | B7 | 1.506986 |
| O5 | H26 | 0.971697 |
| O5 | B7 | 1.468012 |
| B7 | O8 | 1.544133 |
| B7 | C9 | 1.615252 |
| O8 | H27 | 0.977196 |
| C9 | C11 | 1.429306 |
| C9 | C10 | 1.395712 |
| C10 | H21 | 1.104303 |
| C10 | C14 | 1.425984 |
| C11 | C12 | 1.386797 |
| C11 | H19 | 1.101644 |
| C12 | H20 | 1.102221 |
| C12 | C13 | 1.426477 |
| C13 | C18 | 1.426035 |
| C13 | C14 | 1.443768 |
| C14 | C15 | 1.426844 |
| C15 | C16 | 1.387114 |
| C15 | H24 | 1.101845 |
| C16 | C17 | 1.422001 |
| C16 | H25 | 1.100830 |
| C17 | H22 | 1.100745 |
| C17 | C18 | 1.387281 |
| C18 | H23 | 1.101667 |
| O28 | H30 | 0.984380 |
| O28 | H29 | 0.996041 |
| P31 | C54 | 1.881812 |
| P31 | C32 | 1.871380 |
| P31 | C36 | 1.847535 |
| C32 | C35 | 1.535824 |
| C32 | H34 | 1.112290 |
| C32 | C33 | 1.533520 |
| C33 | H66 | 1.109835 |
| C33 | H64 | 1.106461 |
| C33 | H65 | 1.107296 |
| C35 | H68 | 1.107596 |
| C35 | H69 | 1.108570 |
| C35 | H67 | 1.109376 |
| C36 | C45 | 1.424364 |
| C36 | C37 | 1.414621 |
| C37 | H44 | 1.098723 |
| C37 | C38 | 1.400484 |
| C38 | C40 | 1.401154 |
| C38 | H39 | 1.100279 |
| C40 | C42 | 1.399601 |
| C40 | H41 | 1.100483 |
| C42 | C45 | 1.414032 |
| C42 | H43 | 1.100478 |
| C45 | C46 | 1.494681 |
| C46 | C53 | 1.410815 |
| C46 | C47 | 1.412781 |
| C47 | C48 | 1.403464 |
| C47 | H58 | 1.099905 |
| C48 | C50 | 1.404378 |
| C48 | H49 | 1.099766 |
| C50 | C51 | 1.405804 |
| C50 | H59 | 1.100057 |
| C51 | H52 | 1.100570 |
| C51 | C53 | 1.405153 |
| C53 | H60 | 1.100768 |
| C54 | C55 | 1.530499 |
| C54 | H56 | 1.110435 |
| C54 | C57 | 1.533128 |
| C55 | H72 | 1.109929 |
| C55 | H70 | 1.107538 |
| C55 | H71 | 1.109270 |
| C57 | H63 | 1.107543 |
| C57 | H61 | 1.109405 |
| C57 | H62 | 1.109181 |
Solvation input
| CPCM Dielectric | -0.01544358Eh |
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 | -1953.95046693 | Eh |
| Nuclear Repulsion | 4697.11763193 | Eh |
| Electronic Energy | -6651.06809885 | Eh |
| One Electron Energy | -12080.11085706 | Eh |
| Two Electron Energy | 5429.04275821 | Eh |
| Potential Energy | -3822.11836450 | Eh |
| Kinetic Energy | 1868.16789758 | Eh |
| Virial Ratio | 2.04591802 | |
| MP2 Energy | -1956.99231017 | Eh |
| Dispersion correction | -0.069681002 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.89506 | -33.85851 | -1.96345 |
| y | 66.20120 | -65.46667 | 0.73453 |
| z | 68.51450 | -67.16822 | 1.34628 |
| μ [Debye] | 6.33267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.95046693 | Eh |
| CPCM Dielectric | -0.01544358 | Eh |
| Nuclear Repulsion | 4697.11763193 | Eh |
| MP2 Energy | -1956.99231017 | Eh |
| Dispersion correction | -0.069681002 | Eh |
Report data
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