GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-orcasp 3m_cyjohnphos_6cn18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5492 |
| 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 | 2.032232 |
| Pd1 | C12 | 2.011992 |
| Pd1 | O4 | 2.183311 |
| Pd1 | P30 | 2.415964 |
| O2 | H3 | 0.978581 |
| O4 | H6 | 0.993546 |
| O4 | H5 | 0.982811 |
| O7 | B9 | 1.377008 |
| O7 | H8 | 0.973016 |
| B9 | O10 | 1.385123 |
| B9 | O11 | 1.378465 |
| O10 | H28 | 0.991714 |
| O11 | H29 | 1.003950 |
| C12 | C13 | 1.395828 |
| C12 | C14 | 1.433376 |
| C13 | C17 | 1.425640 |
| C13 | H24 | 1.101917 |
| C14 | H22 | 1.103754 |
| C14 | C15 | 1.389697 |
| C15 | C16 | 1.425469 |
| C15 | H23 | 1.101858 |
| C16 | C21 | 1.420445 |
| C16 | C17 | 1.443501 |
| C17 | C18 | 1.428153 |
| C18 | H26 | 1.101021 |
| C18 | C19 | 1.382264 |
| C19 | H27 | 1.099177 |
| C19 | C20 | 1.433444 |
| C20 | C21 | 1.398035 |
| C20 | C86 | 1.433508 |
| C21 | H25 | 1.100175 |
| P30 | C52 | 1.886641 |
| P30 | C31 | 1.862509 |
| P30 | C69 | 1.876238 |
| C31 | C50 | 1.414054 |
| C31 | C32 | 1.421634 |
| C32 | C44 | 1.415967 |
| C32 | C33 | 1.489278 |
| C33 | C34 | 1.417800 |
| C33 | C42 | 1.412615 |
| C34 | C36 | 1.407985 |
| C34 | H35 | 1.101652 |
| C36 | C38 | 1.404315 |
| C36 | H37 | 1.100877 |
| C38 | C40 | 1.403342 |
| C38 | H39 | 1.100220 |
| C40 | C42 | 1.403945 |
| C40 | H41 | 1.099363 |
| C42 | H43 | 1.098584 |
| C44 | H45 | 1.100480 |
| C44 | C46 | 1.398208 |
| C46 | H47 | 1.100396 |
| C46 | C48 | 1.402966 |
| C48 | C50 | 1.399281 |
| C48 | H49 | 1.100358 |
| C50 | H51 | 1.100934 |
| C52 | C53 | 1.541523 |
| C52 | H65 | 1.115100 |
| C52 | C66 | 1.543958 |
| C53 | H63 | 1.107863 |
| C53 | C54 | 1.535465 |
| C53 | H64 | 1.112242 |
| C54 | H56 | 1.113622 |
| C54 | H55 | 1.110345 |
| C54 | C57 | 1.532829 |
| C57 | H59 | 1.113387 |
| C57 | H58 | 1.110162 |
| C57 | C60 | 1.532486 |
| C60 | H62 | 1.110086 |
| C60 | C66 | 1.534232 |
| C60 | H61 | 1.113649 |
| C66 | H68 | 1.107161 |
| C66 | H67 | 1.114118 |
| C69 | H82 | 1.114596 |
| C69 | C70 | 1.538111 |
| C69 | C83 | 1.539591 |
| C70 | H80 | 1.108982 |
| C70 | C71 | 1.537392 |
| C70 | H81 | 1.110566 |
| C71 | H73 | 1.114373 |
| C71 | C74 | 1.532898 |
| C71 | H72 | 1.110301 |
| C74 | H76 | 1.110762 |
| C74 | C77 | 1.533476 |
| C74 | H75 | 1.110354 |
| C77 | H78 | 1.114013 |
| C77 | H79 | 1.110052 |
| C77 | C83 | 1.535349 |
| C83 | H84 | 1.108676 |
| C83 | H85 | 1.110379 |
| C86 | N87 | 1.174735 |
Solvation input
| CPCM Dielectric | -0.02109060Eh |
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 | -2278.71153570 | Eh |
| Nuclear Repulsion | 6208.64458951 | Eh |
| Electronic Energy | -8487.35612521 | Eh |
| One Electron Energy | -15531.87869994 | Eh |
| Two Electron Energy | 7044.52257473 | Eh |
| Potential Energy | -4470.17570547 | Eh |
| Kinetic Energy | 2191.46416978 | Eh |
| Virial Ratio | 2.03981236 | |
| MP2 Energy | -2282.35163165 | Eh |
| Dispersion correction | -0.082133931 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.23327 | -48.16924 | 5.06403 |
| y | -7.29075 | 8.73196 | 1.44120 |
| z | -21.85891 | 23.83538 | 1.97647 |
| μ [Debye] | 14.29474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.7115357 | Eh |
| CPCM Dielectric | -0.0210906 | Eh |
| Nuclear Repulsion | 6208.64458951 | Eh |
| MP2 Energy | -2282.35163165 | Eh |
| Dispersion correction | -0.082133931 | Eh |
Report data
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