GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2 9a-cbujohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/660 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.992411 |
| Pd1 | O4 | 2.100376 |
| Pd1 | C9 | 2.148064 |
| Pd1 | P28 | 2.299919 |
| O2 | H3 | 0.978021 |
| O4 | B7 | 1.482386 |
| O4 | H6 | 0.984226 |
| O5 | H27 | 0.973168 |
| O5 | B7 | 1.420468 |
| B7 | O8 | 1.415322 |
| O8 | H26 | 0.972685 |
| C9 | C10 | 1.401055 |
| C9 | C11 | 1.439153 |
| C10 | C14 | 1.425932 |
| C10 | H21 | 1.101255 |
| C11 | H19 | 1.099283 |
| C11 | C12 | 1.383118 |
| C12 | C13 | 1.429444 |
| C12 | H20 | 1.102206 |
| C13 | C14 | 1.443567 |
| C13 | C18 | 1.423747 |
| C14 | C15 | 1.426485 |
| C15 | H24 | 1.101389 |
| C15 | C16 | 1.387438 |
| C16 | H25 | 1.100650 |
| C16 | C17 | 1.421102 |
| C17 | H22 | 1.100844 |
| C17 | C18 | 1.388937 |
| C18 | H23 | 1.101566 |
| P28 | C29 | 1.849542 |
| P28 | C50 | 1.852548 |
| P28 | C61 | 1.850162 |
| C29 | C30 | 1.426812 |
| C29 | C48 | 1.413660 |
| C30 | C31 | 1.488343 |
| C30 | C42 | 1.414888 |
| C31 | C40 | 1.416388 |
| C31 | C32 | 1.411733 |
| C32 | H39 | 1.096408 |
| C32 | C33 | 1.403572 |
| C33 | C35 | 1.402007 |
| C33 | H34 | 1.099916 |
| C35 | C37 | 1.404627 |
| C35 | H36 | 1.100131 |
| C37 | H38 | 1.099874 |
| C37 | C40 | 1.404042 |
| C40 | H41 | 1.101012 |
| C42 | C44 | 1.398886 |
| C42 | H43 | 1.100425 |
| C44 | H45 | 1.100480 |
| C44 | C46 | 1.401880 |
| C46 | H47 | 1.100372 |
| C46 | C48 | 1.400468 |
| C48 | H49 | 1.099130 |
| C50 | H60 | 1.108916 |
| C50 | C57 | 1.557611 |
| C50 | C51 | 1.562446 |
| C51 | C53 | 1.552704 |
| C51 | H56 | 1.108028 |
| C51 | H52 | 1.109785 |
| C53 | H55 | 1.107890 |
| C53 | H54 | 1.108630 |
| C53 | C57 | 1.553121 |
| C57 | H59 | 1.108111 |
| C57 | H58 | 1.109297 |
| C61 | C62 | 1.552673 |
| C61 | C68 | 1.552083 |
| C61 | H71 | 1.111626 |
| C62 | H67 | 1.108028 |
| C62 | C64 | 1.550448 |
| C62 | H63 | 1.109835 |
| C64 | H65 | 1.108167 |
| C64 | C68 | 1.550751 |
| C64 | H66 | 1.108088 |
| C68 | H70 | 1.107690 |
| C68 | H69 | 1.110027 |
Solvation input
| CPCM Dielectric | -0.01678682Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1953.61720229 | Eh |
| Nuclear Repulsion | 4829.01483897 | Eh |
| Electronic Energy | -6782.63204126 | Eh |
| One Electron Energy | -12340.95394192 | Eh |
| Two Electron Energy | 5558.32190066 | Eh |
| Potential Energy | -3821.27180323 | Eh |
| Kinetic Energy | 1867.65460095 | Eh |
| Virial Ratio | 2.04602703 | |
| MP2 Energy | -1956.67335718 | Eh |
| Dispersion correction | -0.070100053 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.32660 | -23.07832 | 2.24828 |
| y | -13.71326 | 13.34942 | -0.36384 |
| z | 13.38810 | -13.22189 | 0.16621 |
| μ [Debye] | 5.80442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.61720229 | Eh |
| CPCM Dielectric | -0.01678682 | Eh |
| Nuclear Repulsion | 4829.01483897 | Eh |
| MP2 Energy | -1956.67335718 | Eh |
| Dispersion correction | -0.070100053 | Eh |
Report data
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