GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-orcasp 3t_tbujohnphos_6cn11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5358 |
| 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 | O4 | 2.053379 |
| Pd1 | O2 | 1.993985 |
| Pd1 | P23 | 2.361635 |
| Pd1 | C7 | 2.342852 |
| Pd1 | C8 | 2.322797 |
| O2 | H3 | 0.992803 |
| O4 | H5 | 0.978492 |
| H6 | C7 | 1.099027 |
| C7 | C9 | 1.434372 |
| C7 | C8 | 1.415431 |
| C8 | H19 | 1.099692 |
| C8 | C12 | 1.442399 |
| C9 | C10 | 1.377336 |
| C9 | H17 | 1.099555 |
| C10 | C11 | 1.436560 |
| C10 | H18 | 1.101005 |
| C11 | C16 | 1.416225 |
| C11 | C12 | 1.438817 |
| C12 | C13 | 1.419891 |
| C13 | H21 | 1.100491 |
| C13 | C14 | 1.387569 |
| C14 | C15 | 1.427107 |
| C14 | H22 | 1.098969 |
| C15 | C16 | 1.401858 |
| C15 | C71 | 1.433819 |
| C16 | H20 | 1.099894 |
| P23 | C45 | 1.953298 |
| P23 | C24 | 1.859228 |
| P23 | C58 | 1.929346 |
| C24 | C43 | 1.413108 |
| C24 | C25 | 1.428198 |
| C25 | C26 | 1.501355 |
| C25 | C37 | 1.415075 |
| C26 | C27 | 1.412213 |
| C26 | C35 | 1.411410 |
| C27 | H34 | 1.100702 |
| C27 | C28 | 1.402991 |
| C28 | C30 | 1.405189 |
| C28 | H29 | 1.100960 |
| C30 | H31 | 1.101002 |
| C30 | C32 | 1.403012 |
| C32 | C35 | 1.404356 |
| C32 | H33 | 1.100413 |
| C35 | H36 | 1.097732 |
| C37 | H38 | 1.100441 |
| C37 | C39 | 1.399200 |
| C39 | C40 | 1.399567 |
| C39 | H42 | 1.100470 |
| C40 | C43 | 1.399957 |
| C40 | H41 | 1.100281 |
| C43 | H44 | 1.096071 |
| C45 | C46 | 1.540657 |
| C45 | C54 | 1.545570 |
| C45 | C50 | 1.540314 |
| C46 | H49 | 1.106122 |
| C46 | H48 | 1.106285 |
| C46 | H47 | 1.111046 |
| C50 | H53 | 1.105000 |
| C50 | H52 | 1.110573 |
| C50 | H51 | 1.106504 |
| C54 | H55 | 1.109082 |
| C54 | H56 | 1.106637 |
| C54 | H57 | 1.110630 |
| C58 | C59 | 1.536172 |
| C58 | C63 | 1.535984 |
| C58 | C67 | 1.538630 |
| C59 | H62 | 1.110797 |
| C59 | H61 | 1.103365 |
| C59 | H60 | 1.104817 |
| C63 | H64 | 1.102717 |
| C63 | H65 | 1.110111 |
| C63 | H66 | 1.105479 |
| C67 | H69 | 1.106532 |
| C67 | H70 | 1.103170 |
| C67 | H68 | 1.111197 |
| C71 | N72 | 1.174374 |
Solvation input
| CPCM Dielectric | -0.02088535Eh |
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 | -1872.35709777 | Eh |
| Nuclear Repulsion | 4748.21233898 | Eh |
| Electronic Energy | -6620.56943675 | Eh |
| One Electron Energy | -12061.64278997 | Eh |
| Two Electron Energy | 5441.07335322 | Eh |
| Potential Energy | -3658.82531338 | Eh |
| Kinetic Energy | 1786.46821560 | Eh |
| Virial Ratio | 2.04807748 | |
| MP2 Energy | -1875.35475298 | Eh |
| Dispersion correction | -0.074365126 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.01360 | 7.14528 | 0.13168 |
| y | -85.64827 | 84.98977 | -0.65851 |
| z | 83.53216 | -82.35787 | 1.17429 |
| μ [Debye] | 3.43841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.35709777 | Eh |
| CPCM Dielectric | -0.02088535 | Eh |
| Nuclear Repulsion | 4748.21233898 | Eh |
| MP2 Energy | -1875.35475298 | Eh |
| Dispersion correction | -0.074365126 | Eh |
Report data
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