GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn21-t4/3h-ptbu3-6cn21-t4-orcasp 3h_ptbu3_6cn21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5636 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.016027 |
| Pd1 | O2 | 2.026896 |
| Pd1 | P23 | 2.307655 |
| O2 | H3 | 0.978113 |
| O4 | H6 | 0.974820 |
| H5 | C7 | 1.099269 |
| C7 | C8 | 1.405219 |
| C7 | C9 | 1.427303 |
| C8 | C12 | 1.433562 |
| C8 | H19 | 1.099442 |
| C9 | C10 | 1.380822 |
| C9 | H17 | 1.099767 |
| C10 | H18 | 1.100696 |
| C10 | C11 | 1.432165 |
| C11 | C16 | 1.418163 |
| C11 | C12 | 1.440268 |
| C12 | C13 | 1.422688 |
| C13 | H21 | 1.100729 |
| C13 | C14 | 1.385420 |
| C14 | H22 | 1.098984 |
| C14 | C15 | 1.429785 |
| C15 | C16 | 1.400143 |
| C15 | C63 | 1.433959 |
| C16 | H20 | 1.099753 |
| P23 | C50 | 1.948729 |
| P23 | C37 | 1.947329 |
| P23 | C24 | 1.935697 |
| C24 | C29 | 1.540700 |
| C24 | C25 | 1.540979 |
| C24 | C33 | 1.540251 |
| C25 | H27 | 1.111081 |
| C25 | H28 | 1.100853 |
| C25 | H26 | 1.105952 |
| C29 | H31 | 1.104868 |
| C29 | H32 | 1.110207 |
| C29 | H30 | 1.108011 |
| C33 | H36 | 1.110956 |
| C33 | H34 | 1.105194 |
| C33 | H35 | 1.104757 |
| C37 | C38 | 1.542129 |
| C37 | C46 | 1.538735 |
| C37 | C42 | 1.544533 |
| C38 | H41 | 1.105530 |
| C38 | H39 | 1.110804 |
| C38 | H40 | 1.108650 |
| C42 | H44 | 1.110810 |
| C42 | H45 | 1.104331 |
| C42 | H43 | 1.107369 |
| C46 | H49 | 1.105652 |
| C46 | H47 | 1.110725 |
| C46 | H48 | 1.106200 |
| C50 | C51 | 1.547331 |
| C50 | C55 | 1.543054 |
| C50 | C59 | 1.540699 |
| C51 | H53 | 1.102287 |
| C51 | H54 | 1.111191 |
| C51 | H52 | 1.109824 |
| C55 | H58 | 1.109960 |
| C55 | H56 | 1.108819 |
| C55 | H57 | 1.105316 |
| C59 | H62 | 1.111079 |
| C59 | H61 | 1.103212 |
| C59 | H60 | 1.106197 |
| C63 | N64 | 1.174509 |
Solvation input
| CPCM Dielectric | -0.01626786Eh |
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 | -1568.42208716 | Eh |
| Nuclear Repulsion | 3366.52009870 | Eh |
| Electronic Energy | -4934.94218586 | Eh |
| One Electron Energy | -8894.80727224 | Eh |
| Two Electron Energy | 3959.86508638 | Eh |
| Potential Energy | -3052.23114878 | Eh |
| Kinetic Energy | 1483.80906162 | Eh |
| Virial Ratio | 2.05702420 | |
| MP2 Energy | -1570.88736055 | Eh |
| Dispersion correction | -0.058419476 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.33164 | -41.55461 | 2.77703 |
| y | -41.63263 | 42.36718 | 0.73454 |
| z | -48.33463 | 48.63683 | 0.30220 |
| μ [Debye] | 7.34170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1568.42208716 | Eh |
| CPCM Dielectric | -0.01626786 | Eh |
| Nuclear Repulsion | 3366.5200987 | Eh |
| MP2 Energy | -1570.88736055 | Eh |
| Dispersion correction | -0.058419476 | Eh |
Report data
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