GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-orcasp 3t_tbujohnphos_6cn21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5338 |
| 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 | C7 | 2.351794 |
| Pd1 | O2 | 2.015708 |
| Pd1 | O4 | 2.030446 |
| Pd1 | P23 | 2.327916 |
| O2 | H3 | 0.976855 |
| O4 | H6 | 0.977875 |
| H5 | C7 | 1.098922 |
| C7 | C9 | 1.435095 |
| C7 | C8 | 1.411420 |
| C8 | H19 | 1.100067 |
| C8 | C12 | 1.436649 |
| C9 | C10 | 1.380133 |
| C9 | H17 | 1.099972 |
| C10 | H18 | 1.101117 |
| C10 | C11 | 1.437325 |
| C11 | C16 | 1.416866 |
| C11 | C12 | 1.439565 |
| C12 | C13 | 1.420590 |
| C13 | H21 | 1.098984 |
| C13 | C14 | 1.385777 |
| C14 | C15 | 1.428088 |
| C14 | H22 | 1.099080 |
| C15 | C71 | 1.433624 |
| C15 | C16 | 1.400643 |
| C16 | H20 | 1.099875 |
| P23 | C24 | 1.859012 |
| P23 | C58 | 1.939948 |
| P23 | C45 | 1.925656 |
| C24 | C43 | 1.415487 |
| C24 | C25 | 1.427679 |
| C25 | C37 | 1.417477 |
| C25 | C26 | 1.488660 |
| C26 | C27 | 1.414633 |
| C26 | C35 | 1.414576 |
| C27 | H28 | 1.100896 |
| C27 | C29 | 1.402931 |
| C29 | H30 | 1.100390 |
| C29 | C31 | 1.403726 |
| C31 | H32 | 1.100820 |
| C31 | C33 | 1.402335 |
| C33 | C35 | 1.406557 |
| C33 | H34 | 1.099694 |
| C35 | H36 | 1.095444 |
| C37 | C39 | 1.396893 |
| C37 | H38 | 1.100086 |
| C39 | C41 | 1.401139 |
| C39 | H40 | 1.100422 |
| C41 | C43 | 1.398908 |
| C41 | H42 | 1.100235 |
| C43 | H44 | 1.095812 |
| C45 | C54 | 1.539239 |
| C45 | C46 | 1.540776 |
| C45 | C50 | 1.537959 |
| C46 | H48 | 1.110898 |
| C46 | H47 | 1.109410 |
| C46 | H49 | 1.107575 |
| C50 | H53 | 1.110853 |
| C50 | H52 | 1.106630 |
| C50 | H51 | 1.103926 |
| C54 | H56 | 1.107465 |
| C54 | H55 | 1.108088 |
| C54 | H57 | 1.110726 |
| C58 | C59 | 1.543067 |
| C58 | C63 | 1.538079 |
| C58 | C67 | 1.539927 |
| C59 | H61 | 1.110711 |
| C59 | H62 | 1.104352 |
| C59 | H60 | 1.107148 |
| C63 | H66 | 1.106156 |
| C63 | H65 | 1.110762 |
| C63 | H64 | 1.106498 |
| C67 | H69 | 1.111277 |
| C67 | H70 | 1.106847 |
| C67 | H68 | 1.111044 |
| C71 | N72 | 1.174515 |
Solvation input
| CPCM Dielectric | -0.01975173Eh |
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 | -1872.38527657 | Eh |
| Nuclear Repulsion | 4679.37616786 | Eh |
| Electronic Energy | -6551.76144443 | Eh |
| One Electron Energy | -11924.97411618 | Eh |
| Two Electron Energy | 5373.21267175 | Eh |
| Potential Energy | -3658.85651626 | Eh |
| Kinetic Energy | 1786.47123969 | Eh |
| Virial Ratio | 2.04809147 | |
| MP2 Energy | -1875.37607473 | Eh |
| Dispersion correction | -0.073798025 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.39911 | -41.64903 | 2.75009 |
| y | -6.44035 | 6.09717 | -0.34319 |
| z | -35.56282 | 36.80161 | 1.23879 |
| μ [Debye] | 7.71609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.38527657 | Eh |
| CPCM Dielectric | -0.01975173 | Eh |
| Nuclear Repulsion | 4679.37616786 | Eh |
| MP2 Energy | -1875.37607473 | Eh |
| Dispersion correction | -0.073798025 | Eh |
Report data
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