GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-orcasp 3t_tbujohnphos_6cn19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5342 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.995560 |
| Pd1 | C7 | 2.009480 |
| Pd1 | O4 | 2.212554 |
| Pd1 | P23 | 2.451574 |
| O2 | H3 | 0.976915 |
| O4 | H6 | 0.990674 |
| O4 | H5 | 0.985308 |
| C7 | C8 | 1.400321 |
| C7 | C9 | 1.432546 |
| C8 | C12 | 1.428256 |
| C8 | H19 | 1.105364 |
| C9 | C10 | 1.385893 |
| C9 | H17 | 1.100613 |
| C10 | H18 | 1.102206 |
| C10 | C11 | 1.427758 |
| C11 | C16 | 1.419182 |
| C11 | C12 | 1.442741 |
| C12 | C13 | 1.427037 |
| C13 | H21 | 1.101321 |
| C13 | C14 | 1.383002 |
| C14 | C15 | 1.432311 |
| C14 | H22 | 1.099223 |
| C15 | C16 | 1.399144 |
| C15 | C71 | 1.433157 |
| C16 | H20 | 1.100229 |
| P23 | C45 | 1.937217 |
| P23 | C58 | 1.922477 |
| P23 | C24 | 1.867513 |
| C24 | C33 | 1.427604 |
| C24 | C25 | 1.415477 |
| C25 | H32 | 1.095643 |
| C25 | C26 | 1.399465 |
| C26 | H27 | 1.100398 |
| C26 | C28 | 1.401141 |
| C28 | C30 | 1.397452 |
| C28 | H29 | 1.100440 |
| C30 | C33 | 1.417153 |
| C30 | H31 | 1.100372 |
| C33 | C34 | 1.491266 |
| C34 | C35 | 1.418031 |
| C34 | C43 | 1.412954 |
| C35 | H36 | 1.101601 |
| C35 | C37 | 1.407324 |
| C37 | C39 | 1.404063 |
| C37 | H38 | 1.100700 |
| C39 | H40 | 1.099916 |
| C39 | C41 | 1.402128 |
| C41 | H42 | 1.099291 |
| C41 | C43 | 1.403917 |
| C43 | H44 | 1.096318 |
| C45 | C50 | 1.544194 |
| C45 | C46 | 1.540600 |
| C45 | C54 | 1.536838 |
| C46 | H48 | 1.111070 |
| C46 | H49 | 1.107129 |
| C46 | H47 | 1.107294 |
| C50 | H51 | 1.111171 |
| C50 | H53 | 1.109514 |
| C50 | H52 | 1.106241 |
| C54 | H55 | 1.111307 |
| C54 | H56 | 1.106319 |
| C54 | H57 | 1.106396 |
| C58 | C63 | 1.536158 |
| C58 | C67 | 1.540502 |
| C58 | C59 | 1.541684 |
| C59 | H60 | 1.107934 |
| C59 | H61 | 1.109936 |
| C59 | H62 | 1.111047 |
| C63 | H66 | 1.106870 |
| C63 | H64 | 1.111174 |
| C63 | H65 | 1.105487 |
| C67 | H68 | 1.107691 |
| C67 | H69 | 1.111156 |
| C67 | H70 | 1.109659 |
| C71 | N72 | 1.174883 |
Solvation input
| CPCM Dielectric | -0.01899748Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1872.39209111 | Eh |
| Nuclear Repulsion | 4505.61213876 | Eh |
| Electronic Energy | -6378.00422988 | Eh |
| One Electron Energy | -11577.10598076 | Eh |
| Two Electron Energy | 5199.10175089 | Eh |
| Potential Energy | -3658.88158092 | Eh |
| Kinetic Energy | 1786.48948980 | Eh |
| Virial Ratio | 2.04808458 | |
| MP2 Energy | -1875.37524202 | Eh |
| Dispersion correction | -0.071187732 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.37071 | -34.87792 | 4.49279 |
| y | 21.98532 | -20.87296 | 1.11236 |
| z | 19.37588 | -18.31059 | 1.06529 |
| μ [Debye] | 12.07215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.39209111 | Eh |
| CPCM Dielectric | -0.01899748 | Eh |
| Nuclear Repulsion | 4505.61213876 | Eh |
| MP2 Energy | -1875.37524202 | Eh |
| Dispersion correction | -0.071187732 | Eh |
Report data
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