GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-orcasp 3t_tbujohnphos_6ome03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5300 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.018594 |
| Pd1 | P27 | 2.281281 |
| Pd1 | O4 | 2.106897 |
| Pd1 | C9 | 2.313509 |
| O2 | H3 | 0.977911 |
| O4 | B7 | 1.581166 |
| O4 | H6 | 0.980158 |
| O5 | B7 | 1.444125 |
| O5 | H26 | 0.972951 |
| B7 | O8 | 1.437511 |
| B7 | C9 | 1.654582 |
| O8 | H25 | 0.971449 |
| C9 | C10 | 1.419596 |
| C9 | C11 | 1.443998 |
| C10 | H21 | 1.103167 |
| C10 | C14 | 1.440357 |
| C11 | C12 | 1.376306 |
| C11 | H19 | 1.101107 |
| C12 | C13 | 1.440763 |
| C12 | H20 | 1.102234 |
| C13 | C14 | 1.438060 |
| C13 | C18 | 1.412823 |
| C14 | C15 | 1.416554 |
| C15 | H23 | 1.100481 |
| C15 | C16 | 1.392052 |
| C16 | H24 | 1.098049 |
| C16 | C17 | 1.422275 |
| C17 | O75 | 1.361636 |
| C17 | C18 | 1.401295 |
| C18 | H22 | 1.100098 |
| P27 | C62 | 1.947924 |
| P27 | C49 | 1.921727 |
| P27 | C28 | 1.868657 |
| C28 | C47 | 1.415011 |
| C28 | C29 | 1.433470 |
| C29 | C36 | 1.503417 |
| C29 | C30 | 1.416278 |
| C30 | C32 | 1.398931 |
| C30 | H31 | 1.100274 |
| C32 | H33 | 1.100433 |
| C32 | C34 | 1.399552 |
| C34 | C47 | 1.399520 |
| C34 | H35 | 1.100196 |
| C36 | C37 | 1.412074 |
| C36 | C45 | 1.413297 |
| C37 | C39 | 1.404829 |
| C37 | H38 | 1.100169 |
| C39 | H40 | 1.100665 |
| C39 | C41 | 1.402671 |
| C41 | C43 | 1.404582 |
| C41 | H42 | 1.100998 |
| C43 | C45 | 1.402162 |
| C43 | H44 | 1.100750 |
| C45 | H46 | 1.101034 |
| C47 | H48 | 1.095774 |
| C49 | C50 | 1.535601 |
| C49 | C58 | 1.538158 |
| C49 | C54 | 1.535655 |
| C50 | H53 | 1.103866 |
| C50 | H51 | 1.103495 |
| C50 | H52 | 1.110257 |
| C54 | H57 | 1.105949 |
| C54 | H55 | 1.104173 |
| C54 | H56 | 1.110105 |
| C58 | H60 | 1.107021 |
| C58 | H59 | 1.110948 |
| C58 | H61 | 1.103791 |
| C62 | C71 | 1.547021 |
| C62 | C63 | 1.540339 |
| C62 | C67 | 1.540215 |
| C63 | H65 | 1.110341 |
| C63 | H66 | 1.107187 |
| C63 | H64 | 1.107094 |
| C67 | H70 | 1.105349 |
| C67 | H68 | 1.106883 |
| C67 | H69 | 1.110369 |
| C71 | H73 | 1.109254 |
| C71 | H72 | 1.110989 |
| C71 | H74 | 1.105588 |
| O75 | C76 | 1.414575 |
| C76 | H78 | 1.113514 |
| C76 | H77 | 1.113225 |
| C76 | H79 | 1.105849 |
Solvation input
| CPCM Dielectric | -0.01933533Eh |
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 | -2070.23817943 | Eh |
| Nuclear Repulsion | 5541.44452144 | Eh |
| Electronic Energy | -7611.68270087 | Eh |
| One Electron Energy | -13921.80389021 | Eh |
| Two Electron Energy | 6310.12118934 | Eh |
| Potential Energy | -4054.10240786 | Eh |
| Kinetic Energy | 1983.86422843 | Eh |
| Virial Ratio | 2.04353824 | |
| MP2 Energy | -2073.52479307 | Eh |
| Dispersion correction | -0.080057988 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 88.21571 | -84.39966 | 3.81605 |
| y | 1.09046 | -0.37233 | 0.71813 |
| z | -89.66779 | 87.55013 | -2.11767 |
| μ [Debye] | 11.24223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.23817943 | Eh |
| CPCM Dielectric | -0.01933533 | Eh |
| Nuclear Repulsion | 5541.44452144 | Eh |
| MP2 Energy | -2073.52479307 | Eh |
| Dispersion correction | -0.080057988 | Eh |
Report data
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