GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-orcasp 9a-cbujohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3224 |
| 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 | 2.017118 |
| Pd1 | P28 | 2.228026 |
| Pd1 | C9 | 2.159184 |
| Pd1 | O4 | 2.139005 |
| O2 | H3 | 0.979190 |
| O4 | H6 | 0.978190 |
| O4 | B7 | 1.512564 |
| O5 | H26 | 0.972906 |
| O5 | B7 | 1.426623 |
| B7 | C9 | 1.866744 |
| B7 | O8 | 1.419103 |
| O8 | H27 | 0.971538 |
| C9 | C11 | 1.443646 |
| C9 | C10 | 1.401473 |
| C10 | C14 | 1.423106 |
| C10 | H21 | 1.102110 |
| C11 | C12 | 1.382342 |
| C11 | H19 | 1.103010 |
| C12 | H20 | 1.102125 |
| C12 | C13 | 1.431419 |
| C13 | C18 | 1.423116 |
| C13 | C14 | 1.443737 |
| C14 | C15 | 1.425717 |
| C15 | H24 | 1.100752 |
| C15 | C16 | 1.387728 |
| C16 | H25 | 1.100634 |
| C16 | C17 | 1.420662 |
| C17 | C18 | 1.389916 |
| C17 | H22 | 1.100766 |
| C18 | H23 | 1.101483 |
| P28 | C50 | 1.847259 |
| P28 | C29 | 1.849857 |
| P28 | C61 | 1.845164 |
| C29 | C30 | 1.424675 |
| C29 | C48 | 1.410284 |
| C30 | C37 | 1.491658 |
| C30 | C31 | 1.410676 |
| C31 | H32 | 1.100672 |
| C31 | C33 | 1.401937 |
| C33 | H34 | 1.100604 |
| C33 | C35 | 1.400802 |
| C35 | H36 | 1.100065 |
| C35 | C48 | 1.402002 |
| C37 | C38 | 1.412196 |
| C37 | C46 | 1.410619 |
| C38 | C40 | 1.402346 |
| C38 | H39 | 1.101230 |
| C40 | C42 | 1.405002 |
| C40 | H41 | 1.100790 |
| C42 | H43 | 1.100617 |
| C42 | C44 | 1.401901 |
| C44 | C46 | 1.402671 |
| C44 | H45 | 1.100031 |
| C46 | H47 | 1.100280 |
| C48 | H49 | 1.097688 |
| C50 | C51 | 1.552324 |
| C50 | H60 | 1.107624 |
| C50 | C57 | 1.551532 |
| C51 | H53 | 1.107286 |
| C51 | H52 | 1.108582 |
| C51 | C54 | 1.552763 |
| C54 | H56 | 1.108390 |
| C54 | C57 | 1.552329 |
| C54 | H55 | 1.108242 |
| C57 | H58 | 1.105592 |
| C57 | H59 | 1.106751 |
| C61 | H71 | 1.110217 |
| C61 | C62 | 1.555185 |
| C61 | C68 | 1.558781 |
| C62 | H63 | 1.107118 |
| C62 | C65 | 1.552847 |
| C62 | H64 | 1.106681 |
| C65 | H67 | 1.108024 |
| C65 | C68 | 1.551187 |
| C65 | H66 | 1.108282 |
| C68 | H70 | 1.106191 |
| C68 | H69 | 1.108308 |
Solvation input
| CPCM Dielectric | -0.01746235Eh |
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 | -1953.61569841 | Eh |
| Nuclear Repulsion | 4971.12880979 | Eh |
| Electronic Energy | -6924.74450821 | Eh |
| One Electron Energy | -12624.76710272 | Eh |
| Two Electron Energy | 5700.02259451 | Eh |
| Potential Energy | -3821.31854334 | Eh |
| Kinetic Energy | 1867.70284493 | Eh |
| Virial Ratio | 2.04599921 | |
| MP2 Energy | -1956.67741139 | Eh |
| Dispersion correction | -0.072654058 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.74957 | -1.86106 | -0.11149 |
| y | 77.75158 | -77.26029 | 0.49130 |
| z | -108.00413 | 105.16901 | -2.83512 |
| μ [Debye] | 7.31920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.61569841 | Eh |
| CPCM Dielectric | -0.01746235 | Eh |
| Nuclear Repulsion | 4971.12880979 | Eh |
| MP2 Energy | -1956.67741139 | Eh |
| Dispersion correction | -0.072654058 | Eh |
Report data
This HTML file
