GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-orcasp 3m_cyjohnphos_6cn17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5494 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.010181 |
| Pd1 | C12 | 2.006263 |
| Pd1 | P30 | 2.422540 |
| O2 | H3 | 0.978196 |
| O4 | H5 | 0.981631 |
| O4 | H6 | 0.981728 |
| O7 | B9 | 1.382098 |
| O7 | H8 | 0.991498 |
| B9 | O10 | 1.377299 |
| B9 | O11 | 1.375167 |
| O10 | H28 | 0.974300 |
| O11 | H29 | 0.974148 |
| C12 | C14 | 1.432794 |
| C12 | C13 | 1.395934 |
| C13 | H24 | 1.102051 |
| C13 | C17 | 1.426773 |
| C14 | H22 | 1.100273 |
| C14 | C15 | 1.387407 |
| C15 | C16 | 1.427441 |
| C15 | H23 | 1.101935 |
| C16 | C21 | 1.419785 |
| C16 | C17 | 1.442745 |
| C17 | C18 | 1.427236 |
| C18 | C19 | 1.382601 |
| C18 | H26 | 1.101362 |
| C19 | H27 | 1.099155 |
| C19 | C20 | 1.432640 |
| C20 | C86 | 1.433323 |
| C20 | C21 | 1.398703 |
| C21 | H25 | 1.100186 |
| P30 | C31 | 1.852182 |
| P30 | C69 | 1.873176 |
| P30 | C52 | 1.881256 |
| C31 | C32 | 1.423083 |
| C31 | C50 | 1.412843 |
| C32 | C33 | 1.492737 |
| C32 | C44 | 1.413058 |
| C33 | C34 | 1.412000 |
| C33 | C42 | 1.411816 |
| C34 | H35 | 1.100613 |
| C34 | C36 | 1.403139 |
| C36 | C38 | 1.407361 |
| C36 | H37 | 1.100388 |
| C38 | H39 | 1.101091 |
| C38 | C40 | 1.405676 |
| C40 | H41 | 1.100116 |
| C40 | C42 | 1.404762 |
| C42 | H43 | 1.100741 |
| C44 | C46 | 1.399943 |
| C44 | H45 | 1.100693 |
| C46 | H47 | 1.100488 |
| C46 | C48 | 1.401924 |
| C48 | H49 | 1.100437 |
| C48 | C50 | 1.401052 |
| C50 | H51 | 1.099106 |
| C52 | C53 | 1.535512 |
| C52 | H65 | 1.111138 |
| C52 | C66 | 1.538163 |
| C53 | H64 | 1.112277 |
| C53 | H63 | 1.109683 |
| C53 | C54 | 1.537821 |
| C54 | H55 | 1.110413 |
| C54 | C57 | 1.533536 |
| C54 | H56 | 1.113148 |
| C57 | H58 | 1.110219 |
| C57 | C60 | 1.533299 |
| C57 | H59 | 1.113551 |
| C60 | H62 | 1.110342 |
| C60 | C66 | 1.534424 |
| C60 | H61 | 1.113044 |
| C66 | H68 | 1.108207 |
| C66 | H67 | 1.112393 |
| C69 | H82 | 1.113554 |
| C69 | C70 | 1.543867 |
| C69 | C83 | 1.540504 |
| C70 | H80 | 1.111198 |
| C70 | C71 | 1.534433 |
| C70 | H81 | 1.115165 |
| C71 | C74 | 1.532631 |
| C71 | H73 | 1.113561 |
| C71 | H72 | 1.111071 |
| C74 | C77 | 1.533189 |
| C74 | H75 | 1.110219 |
| C74 | H76 | 1.113109 |
| C77 | H78 | 1.114588 |
| C77 | C83 | 1.534050 |
| C77 | H79 | 1.110085 |
| C83 | H85 | 1.109163 |
| C83 | H84 | 1.112435 |
| C86 | N87 | 1.174759 |
Solvation input
| CPCM Dielectric | -0.02013130Eh |
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 | -2278.67891257 | Eh |
| Nuclear Repulsion | 6272.80578987 | Eh |
| Electronic Energy | -8551.48470243 | Eh |
| One Electron Energy | -15660.39492616 | Eh |
| Two Electron Energy | 7108.91022372 | Eh |
| Potential Energy | -4470.24643937 | Eh |
| Kinetic Energy | 2191.56752681 | Eh |
| Virial Ratio | 2.03974844 | |
| MP2 Energy | -2282.32190005 | Eh |
| Dispersion correction | -0.084076859 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.77347 | -56.39057 | 4.38290 |
| y | -14.85305 | 14.79086 | -0.06219 |
| z | 23.03720 | -22.12511 | 0.91210 |
| μ [Debye] | 11.38022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.67891257 | Eh |
| CPCM Dielectric | -0.0201313 | Eh |
| Nuclear Repulsion | 6272.80578987 | Eh |
| MP2 Energy | -2282.32190005 | Eh |
| Dispersion correction | -0.084076859 | Eh |
Report data
This HTML file
