GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-orcasp 3m_cyjohnphos_12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5528 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.106493 |
| Pd1 | O2 | 1.995255 |
| Pd1 | P28 | 2.206103 |
| O2 | H3 | 0.980669 |
| O4 | H6 | 0.981066 |
| O4 | B7 | 1.610404 |
| O5 | H26 | 0.970605 |
| O5 | B7 | 1.428914 |
| B7 | C9 | 1.635945 |
| B7 | O8 | 1.464294 |
| O8 | H27 | 0.972729 |
| C9 | C11 | 1.435061 |
| C9 | C10 | 1.400460 |
| C10 | H21 | 1.102224 |
| C10 | C14 | 1.428905 |
| C11 | H19 | 1.102937 |
| C11 | C12 | 1.384663 |
| C12 | H20 | 1.102254 |
| C12 | C13 | 1.428571 |
| C13 | C18 | 1.424378 |
| C13 | C14 | 1.442802 |
| C14 | C15 | 1.425887 |
| C15 | C16 | 1.389118 |
| C15 | H24 | 1.101519 |
| C16 | H25 | 1.100710 |
| C16 | C17 | 1.420443 |
| C17 | H22 | 1.100708 |
| C17 | C18 | 1.389137 |
| C18 | H23 | 1.101846 |
| P28 | C29 | 1.864646 |
| P28 | C63 | 1.845776 |
| P28 | C46 | 1.862550 |
| C29 | H45 | 1.111718 |
| C29 | C42 | 1.538440 |
| C29 | C30 | 1.539838 |
| C30 | H41 | 1.107775 |
| C30 | H40 | 1.111877 |
| C30 | C31 | 1.534622 |
| C31 | C33 | 1.534104 |
| C31 | H39 | 1.112778 |
| C31 | H32 | 1.110156 |
| C33 | H34 | 1.110232 |
| C33 | C36 | 1.534448 |
| C33 | H35 | 1.113741 |
| C36 | H38 | 1.113084 |
| C36 | H37 | 1.110408 |
| C36 | C42 | 1.536737 |
| C42 | H43 | 1.110075 |
| C42 | H44 | 1.108687 |
| C46 | H62 | 1.112634 |
| C46 | C47 | 1.538545 |
| C46 | C59 | 1.541120 |
| C47 | C50 | 1.536786 |
| C47 | H48 | 1.111489 |
| C47 | H49 | 1.109107 |
| C50 | C52 | 1.534102 |
| C50 | H51 | 1.110284 |
| C50 | H58 | 1.113457 |
| C52 | H53 | 1.113678 |
| C52 | H54 | 1.110162 |
| C52 | C55 | 1.533614 |
| C55 | C59 | 1.533507 |
| C55 | H56 | 1.109215 |
| C55 | H57 | 1.113283 |
| C59 | H61 | 1.107484 |
| C59 | H60 | 1.109810 |
| C63 | C82 | 1.411427 |
| C63 | C64 | 1.425246 |
| C64 | C65 | 1.492770 |
| C64 | C76 | 1.409880 |
| C65 | C66 | 1.410718 |
| C65 | C74 | 1.411573 |
| C66 | C67 | 1.403540 |
| C66 | H73 | 1.100761 |
| C67 | H68 | 1.100539 |
| C67 | C69 | 1.404271 |
| C69 | C71 | 1.405165 |
| C69 | H70 | 1.100383 |
| C71 | H72 | 1.099929 |
| C71 | C74 | 1.405116 |
| C74 | H75 | 1.100768 |
| C76 | H77 | 1.100658 |
| C76 | C78 | 1.401171 |
| C78 | H81 | 1.100354 |
| C78 | C79 | 1.400594 |
| C79 | H80 | 1.100234 |
| C79 | C82 | 1.401308 |
| C82 | H83 | 1.097310 |
Solvation input
| CPCM Dielectric | -0.01896849Eh |
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 | -2110.40596208 | Eh |
| Nuclear Repulsion | 5843.22899309 | Eh |
| Electronic Energy | -7953.63495518 | Eh |
| One Electron Energy | -14575.96132746 | Eh |
| Two Electron Energy | 6622.32637229 | Eh |
| Potential Energy | -4134.20346542 | Eh |
| Kinetic Energy | 2023.79750333 | Eh |
| Virial Ratio | 2.04279502 | |
| MP2 Energy | -2113.78644314 | Eh |
| Dispersion correction | -0.082909315 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -73.40467 | 70.46361 | -2.94107 |
| y | -61.93958 | 60.89541 | -1.04417 |
| z | 66.95838 | -65.70529 | 1.25308 |
| μ [Debye] | 8.54830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.40596208 | Eh |
| CPCM Dielectric | -0.01896849 | Eh |
| Nuclear Repulsion | 5843.22899309 | Eh |
| MP2 Energy | -2113.78644314 | Eh |
| Dispersion correction | -0.082909315 | Eh |
Report data
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