GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn06-c2-h2o/3t-tbujohnphos-6cn06-c2-h2o-orcasp 3t_tbujohnphos_6cn06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5368 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 1.962513 |
| Pd1 | O2 | 2.169610 |
| Pd1 | O7 | 2.243325 |
| Pd1 | P30 | 2.283822 |
| O2 | B4 | 1.532966 |
| O2 | H3 | 0.976598 |
| B4 | O7 | 1.525302 |
| B4 | O6 | 1.455481 |
| B4 | O5 | 1.435050 |
| O5 | H28 | 0.971962 |
| O6 | H29 | 0.972880 |
| O7 | H8 | 0.975641 |
| O9 | H10 | 0.990497 |
| O9 | H11 | 0.977468 |
| C12 | C14 | 1.429635 |
| C12 | C13 | 1.391931 |
| C13 | H24 | 1.099644 |
| C13 | C17 | 1.425293 |
| C14 | H22 | 1.100612 |
| C14 | C15 | 1.387996 |
| C15 | C16 | 1.426870 |
| C15 | H23 | 1.101597 |
| C16 | C21 | 1.419504 |
| C16 | C17 | 1.443181 |
| C17 | C18 | 1.427707 |
| C18 | H26 | 1.101036 |
| C18 | C19 | 1.382489 |
| C19 | H27 | 1.099225 |
| C19 | C20 | 1.433023 |
| C20 | C21 | 1.398919 |
| C20 | C78 | 1.433171 |
| C21 | H25 | 1.100174 |
| P30 | C31 | 1.862461 |
| P30 | C52 | 1.939181 |
| P30 | C65 | 1.927414 |
| C31 | C50 | 1.414877 |
| C31 | C32 | 1.426500 |
| C32 | C33 | 1.415517 |
| C32 | C39 | 1.498138 |
| C33 | C35 | 1.398605 |
| C33 | H34 | 1.100352 |
| C35 | C37 | 1.400494 |
| C35 | H36 | 1.100404 |
| C37 | C50 | 1.399385 |
| C37 | H38 | 1.100241 |
| C39 | C48 | 1.411873 |
| C39 | C40 | 1.411343 |
| C40 | C41 | 1.404377 |
| C40 | H47 | 1.100449 |
| C41 | H42 | 1.100876 |
| C41 | C43 | 1.404588 |
| C43 | C45 | 1.403736 |
| C43 | H44 | 1.100699 |
| C45 | H46 | 1.101051 |
| C45 | C48 | 1.405451 |
| C48 | H49 | 1.099126 |
| C50 | H51 | 1.096093 |
| C52 | C53 | 1.542250 |
| C52 | C57 | 1.539318 |
| C52 | C61 | 1.544887 |
| C53 | H55 | 1.105852 |
| C53 | H56 | 1.110089 |
| C53 | H54 | 1.104831 |
| C57 | H59 | 1.110600 |
| C57 | H60 | 1.106006 |
| C57 | H58 | 1.106345 |
| C61 | H62 | 1.110907 |
| C61 | H64 | 1.107410 |
| C61 | H63 | 1.110554 |
| C65 | C74 | 1.539523 |
| C65 | C66 | 1.537647 |
| C65 | C70 | 1.537502 |
| C66 | H67 | 1.103520 |
| C66 | H68 | 1.110414 |
| C66 | H69 | 1.106375 |
| C70 | H71 | 1.105020 |
| C70 | H72 | 1.110379 |
| C70 | H73 | 1.106943 |
| C74 | H75 | 1.110526 |
| C74 | H76 | 1.106475 |
| C74 | H77 | 1.103238 |
| C78 | N79 | 1.174923 |
Solvation input
| CPCM Dielectric | -0.02099859Eh |
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 | -2124.34411466 | Eh |
| Nuclear Repulsion | 5580.35638814 | Eh |
| Electronic Energy | -7704.70050280 | Eh |
| One Electron Energy | -14070.43050837 | Eh |
| Two Electron Energy | 6365.73000557 | Eh |
| Potential Energy | -4162.15664793 | Eh |
| Kinetic Energy | 2037.81253327 | Eh |
| Virial Ratio | 2.04246297 | |
| MP2 Energy | -2127.70829083 | Eh |
| Dispersion correction | -0.080095415 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.28630 | 1.24868 | 4.53497 |
| y | -83.48827 | 82.06829 | -1.41998 |
| z | -1.90291 | 2.35101 | 0.44811 |
| μ [Debye] | 12.13243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.34411466 | Eh |
| CPCM Dielectric | -0.02099859 | Eh |
| Nuclear Repulsion | 5580.35638814 | Eh |
| MP2 Energy | -2127.70829083 | Eh |
| Dispersion correction | -0.080095415 | Eh |
Report data
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