GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-orcasp 3t_tbujohnphos_6cn16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5348 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.028352 |
| Pd1 | O7 | 1.989894 |
| Pd1 | O2 | 2.164062 |
| Pd1 | P30 | 2.498585 |
| O2 | B4 | 1.413455 |
| O2 | H3 | 0.985485 |
| B4 | O5 | 1.343954 |
| B4 | O6 | 1.377051 |
| O5 | H28 | 1.010868 |
| O6 | H29 | 0.973753 |
| O7 | H8 | 0.976954 |
| O9 | H11 | 1.003403 |
| O9 | H10 | 0.979071 |
| C12 | C14 | 1.434550 |
| C12 | C13 | 1.394425 |
| C13 | C17 | 1.424221 |
| C13 | H24 | 1.100129 |
| C14 | C15 | 1.389317 |
| C14 | H22 | 1.102381 |
| C15 | C16 | 1.425391 |
| C15 | H23 | 1.101991 |
| C16 | C21 | 1.419923 |
| C16 | C17 | 1.442623 |
| C17 | C18 | 1.428043 |
| C18 | H26 | 1.101330 |
| C18 | C19 | 1.382142 |
| C19 | H27 | 1.099217 |
| C19 | C20 | 1.433506 |
| C20 | C78 | 1.433246 |
| C20 | C21 | 1.398457 |
| C21 | H25 | 1.100201 |
| P30 | C52 | 1.935532 |
| P30 | C31 | 1.860328 |
| P30 | C65 | 1.935600 |
| C31 | C32 | 1.423338 |
| C31 | C50 | 1.414077 |
| C32 | C33 | 1.494408 |
| C32 | C44 | 1.413918 |
| C33 | C34 | 1.412293 |
| C33 | C42 | 1.413609 |
| C34 | C36 | 1.406929 |
| C34 | H35 | 1.100166 |
| C36 | H37 | 1.100400 |
| C36 | C38 | 1.407100 |
| C38 | C40 | 1.402638 |
| C38 | H39 | 1.100213 |
| C40 | H41 | 1.099811 |
| C40 | C42 | 1.405265 |
| C42 | H43 | 1.099555 |
| C44 | C46 | 1.399217 |
| C44 | H45 | 1.100607 |
| C46 | C47 | 1.401296 |
| C46 | H49 | 1.100420 |
| C47 | H48 | 1.100375 |
| C47 | C50 | 1.400428 |
| C50 | H51 | 1.096572 |
| C52 | C61 | 1.537322 |
| C52 | C57 | 1.538200 |
| C52 | C53 | 1.539886 |
| C53 | H54 | 1.101690 |
| C53 | H55 | 1.110695 |
| C53 | H56 | 1.107852 |
| C57 | H59 | 1.110790 |
| C57 | H60 | 1.107490 |
| C57 | H58 | 1.106020 |
| C61 | H64 | 1.102342 |
| C61 | H62 | 1.111075 |
| C61 | H63 | 1.107308 |
| C65 | C74 | 1.545146 |
| C65 | C70 | 1.538321 |
| C65 | C66 | 1.542979 |
| C66 | H68 | 1.111204 |
| C66 | H69 | 1.107641 |
| C66 | H67 | 1.106421 |
| C70 | H71 | 1.105923 |
| C70 | H72 | 1.110914 |
| C70 | H73 | 1.106790 |
| C74 | H75 | 1.111056 |
| C74 | H76 | 1.106485 |
| C74 | H77 | 1.107586 |
| C78 | N79 | 1.174830 |
Solvation input
| CPCM Dielectric | -0.01986993Eh |
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 | -2124.30932639 | Eh |
| Nuclear Repulsion | 5516.10976139 | Eh |
| Electronic Energy | -7640.41908779 | Eh |
| One Electron Energy | -13941.73574224 | Eh |
| Two Electron Energy | 6301.31665445 | Eh |
| Potential Energy | -4162.03938358 | Eh |
| Kinetic Energy | 2037.73005719 | Eh |
| Virial Ratio | 2.04248810 | |
| MP2 Energy | -2127.67189218 | Eh |
| Dispersion correction | -0.078869108 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.73366 | 28.47806 | -4.25560 |
| y | -11.47918 | 10.21017 | -1.26901 |
| z | 28.47057 | -27.41939 | 1.05118 |
| μ [Debye] | 11.59948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.30932639 | Eh |
| CPCM Dielectric | -0.01986993 | Eh |
| Nuclear Repulsion | 5516.10976139 | Eh |
| MP2 Energy | -2127.67189218 | Eh |
| Dispersion correction | -0.078869108 | Eh |
Report data
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