GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn10-ts-c3-c4/3t-tbujohnphos-6cn10-ts-c3-c4-orcasp 3t_tbujohnphos_6cn10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5360 |
| 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 | H6 | 1.929484 |
| Pd1 | O4 | 2.111672 |
| Pd1 | C7 | 2.257356 |
| Pd1 | O2 | 2.026608 |
| Pd1 | P23 | 2.291425 |
| O2 | H3 | 0.981291 |
| O4 | H5 | 0.979818 |
| H6 | C7 | 1.282068 |
| C7 | C9 | 1.432783 |
| C7 | C8 | 1.399393 |
| C8 | C12 | 1.422918 |
| C8 | H19 | 1.102493 |
| C9 | C10 | 1.384961 |
| C9 | H17 | 1.101431 |
| C10 | H18 | 1.101444 |
| C10 | C11 | 1.428343 |
| C11 | C16 | 1.420319 |
| C11 | C12 | 1.444688 |
| C12 | C13 | 1.427004 |
| C13 | H21 | 1.100897 |
| C13 | C14 | 1.382279 |
| C14 | H22 | 1.098978 |
| C14 | C15 | 1.432758 |
| C15 | C16 | 1.398369 |
| C15 | C71 | 1.433977 |
| C16 | H20 | 1.099977 |
| P23 | C45 | 1.943968 |
| P23 | C24 | 1.856461 |
| P23 | C58 | 1.929970 |
| C24 | C43 | 1.413670 |
| C24 | C25 | 1.427665 |
| C25 | C37 | 1.415051 |
| C25 | C26 | 1.501567 |
| C26 | C35 | 1.412817 |
| C26 | C27 | 1.411401 |
| C27 | C28 | 1.403895 |
| C27 | H34 | 1.100422 |
| C28 | C30 | 1.404219 |
| C28 | H29 | 1.100735 |
| C30 | H31 | 1.100792 |
| C30 | C32 | 1.403929 |
| C32 | C35 | 1.405327 |
| C32 | H33 | 1.102208 |
| C35 | H36 | 1.101422 |
| C37 | H38 | 1.100456 |
| C37 | C39 | 1.399171 |
| C39 | C41 | 1.400083 |
| C39 | H40 | 1.100473 |
| C41 | C43 | 1.399771 |
| C41 | H42 | 1.100272 |
| C43 | H44 | 1.096778 |
| C45 | C50 | 1.538784 |
| C45 | C46 | 1.540899 |
| C45 | C54 | 1.546218 |
| C46 | H49 | 1.109698 |
| C46 | H48 | 1.111032 |
| C46 | H47 | 1.106132 |
| C50 | H52 | 1.110653 |
| C50 | H51 | 1.106623 |
| C50 | H53 | 1.106175 |
| C54 | H55 | 1.107501 |
| C54 | H57 | 1.108594 |
| C54 | H56 | 1.110846 |
| C58 | C67 | 1.535820 |
| C58 | C63 | 1.536444 |
| C58 | C59 | 1.539129 |
| C59 | H60 | 1.106777 |
| C59 | H62 | 1.102796 |
| C59 | H61 | 1.110907 |
| C63 | H65 | 1.110662 |
| C63 | H66 | 1.103678 |
| C63 | H64 | 1.105519 |
| C67 | H69 | 1.110429 |
| C67 | H68 | 1.104312 |
| C67 | H70 | 1.106744 |
| C71 | N72 | 1.174426 |
Solvation input
| CPCM Dielectric | -0.02021666Eh |
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 | -1872.33991452 | Eh |
| Nuclear Repulsion | 4623.38582712 | Eh |
| Electronic Energy | -6495.72574164 | Eh |
| One Electron Energy | -11811.82847915 | Eh |
| Two Electron Energy | 5316.10273750 | Eh |
| Potential Energy | -3658.79046339 | Eh |
| Kinetic Energy | 1786.45054887 | Eh |
| Virial Ratio | 2.04807822 | |
| MP2 Energy | -1875.33275176 | Eh |
| Dispersion correction | -0.072299715 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.47061 | 12.88717 | 1.41656 |
| y | -78.76710 | 77.41651 | -1.35060 |
| z | 90.15643 | -89.60483 | 0.55159 |
| μ [Debye] | 5.16867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.33991452 | Eh |
| CPCM Dielectric | -0.02021666 | Eh |
| Nuclear Repulsion | 4623.38582712 | Eh |
| MP2 Energy | -1875.33275176 | Eh |
| Dispersion correction | -0.072299715 | Eh |
Report data
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