GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn12-ts-rxt-t1/3t-tbujohnphos-6cn12-ts-rxt-t1-orcasp 3t_tbujohnphos_6cn12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5356 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.968859 |
| Pd1 | O4 | 2.098038 |
| Pd1 | P27 | 2.248607 |
| O2 | H3 | 0.981342 |
| O4 | H6 | 0.975736 |
| O4 | B7 | 1.597526 |
| O5 | H25 | 0.974036 |
| O5 | B7 | 1.426706 |
| B7 | C9 | 1.627978 |
| B7 | O8 | 1.474157 |
| O8 | H26 | 0.973258 |
| C9 | C10 | 1.396964 |
| C9 | C11 | 1.431434 |
| C10 | C14 | 1.424174 |
| C10 | H21 | 1.104273 |
| C11 | H19 | 1.101967 |
| C11 | C12 | 1.386305 |
| C12 | H20 | 1.102006 |
| C12 | C13 | 1.428577 |
| C13 | C14 | 1.442319 |
| C13 | C18 | 1.420091 |
| C14 | C15 | 1.425724 |
| C15 | H23 | 1.100880 |
| C15 | C16 | 1.383316 |
| C16 | C17 | 1.432968 |
| C16 | H24 | 1.099211 |
| C17 | C75 | 1.433600 |
| C17 | C18 | 1.400026 |
| C18 | H22 | 1.100269 |
| P27 | C28 | 1.856354 |
| P27 | C62 | 1.941267 |
| P27 | C49 | 1.927476 |
| C28 | C37 | 1.426582 |
| C28 | C29 | 1.416259 |
| C29 | H30 | 1.095955 |
| C29 | C31 | 1.398548 |
| C31 | C33 | 1.401129 |
| C31 | H32 | 1.100170 |
| C33 | H34 | 1.100379 |
| C33 | C35 | 1.397050 |
| C35 | C37 | 1.417583 |
| C35 | H36 | 1.100037 |
| C37 | C38 | 1.490620 |
| C38 | C47 | 1.412449 |
| C38 | C39 | 1.414497 |
| C39 | C41 | 1.403251 |
| C39 | H40 | 1.101166 |
| C41 | H42 | 1.100141 |
| C41 | C43 | 1.402144 |
| C43 | H44 | 1.098891 |
| C43 | C45 | 1.402666 |
| C45 | C47 | 1.403867 |
| C45 | H46 | 1.100518 |
| C47 | H48 | 1.096177 |
| C49 | C54 | 1.539735 |
| C49 | C58 | 1.539598 |
| C49 | C50 | 1.538856 |
| C50 | H53 | 1.108541 |
| C50 | H52 | 1.110099 |
| C50 | H51 | 1.103483 |
| C54 | H57 | 1.106493 |
| C54 | H55 | 1.106470 |
| C54 | H56 | 1.110742 |
| C58 | H61 | 1.103615 |
| C58 | H59 | 1.110678 |
| C58 | H60 | 1.106426 |
| C62 | C67 | 1.543950 |
| C62 | C63 | 1.538670 |
| C62 | C71 | 1.539557 |
| C63 | H66 | 1.106501 |
| C63 | H65 | 1.110371 |
| C63 | H64 | 1.106306 |
| C67 | H70 | 1.106012 |
| C67 | H69 | 1.110777 |
| C67 | H68 | 1.106378 |
| C71 | H72 | 1.110553 |
| C71 | H74 | 1.108966 |
| C71 | H73 | 1.106752 |
| C75 | N76 | 1.174818 |
Solvation input
| CPCM Dielectric | -0.02254225Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.02881128 | Eh |
| Nuclear Repulsion | 5272.19798670 | Eh |
| Electronic Energy | -7320.22679798 | Eh |
| One Electron Energy | -13349.62925188 | Eh |
| Two Electron Energy | 6029.40245390 | Eh |
| Potential Energy | -4009.74037286 | Eh |
| Kinetic Energy | 1961.71156158 | Eh |
| Virial Ratio | 2.04400099 | |
| MP2 Energy | -2051.2653995 | Eh |
| Dispersion correction | -0.077880126 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.03752 | 15.01907 | -5.01845 |
| y | 53.23163 | -53.04338 | 0.18825 |
| z | -18.63007 | 18.14015 | -0.48992 |
| μ [Debye] | 12.82546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.02881128 | Eh |
| CPCM Dielectric | -0.02254225 | Eh |
| Nuclear Repulsion | 5272.1979867 | Eh |
| MP2 Energy | -2051.2653995 | Eh |
| Dispersion correction | -0.077880126 | Eh |
Report data
This HTML file
