GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn03-c1/3t-tbujohnphos-6cn03-c1-orcasp 3t_tbujohnphos_6cn03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5374 |
| 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 | C10 | 2.392845 |
| Pd1 | O4 | 2.110582 |
| Pd1 | C9 | 2.325404 |
| Pd1 | O2 | 2.011128 |
| Pd1 | P27 | 2.286237 |
| O2 | H3 | 0.978233 |
| O4 | B7 | 1.579895 |
| O4 | H6 | 0.980364 |
| O5 | B7 | 1.442313 |
| O5 | H26 | 0.973060 |
| B7 | O8 | 1.436330 |
| B7 | C9 | 1.654730 |
| O8 | H25 | 0.971554 |
| C9 | C10 | 1.420144 |
| C9 | C11 | 1.442431 |
| C10 | H21 | 1.103080 |
| C10 | C14 | 1.441874 |
| C11 | C12 | 1.376741 |
| C11 | H19 | 1.100957 |
| C12 | C13 | 1.439164 |
| C12 | H20 | 1.102019 |
| C13 | C14 | 1.436160 |
| C13 | C18 | 1.415814 |
| C14 | C15 | 1.420319 |
| C15 | C16 | 1.387028 |
| C15 | H23 | 1.100275 |
| C16 | H24 | 1.099093 |
| C16 | C17 | 1.427063 |
| C17 | C75 | 1.433808 |
| C17 | C18 | 1.403058 |
| C18 | H22 | 1.100120 |
| P27 | C62 | 1.947821 |
| P27 | C49 | 1.921363 |
| P27 | C28 | 1.866578 |
| C28 | C47 | 1.415155 |
| C28 | C29 | 1.433512 |
| C29 | C36 | 1.503563 |
| C29 | C30 | 1.416071 |
| C30 | C32 | 1.398994 |
| C30 | H31 | 1.100234 |
| C32 | H33 | 1.100360 |
| C32 | C34 | 1.399608 |
| C34 | C47 | 1.399457 |
| C34 | H35 | 1.100102 |
| C36 | C37 | 1.412221 |
| C36 | C45 | 1.413384 |
| C37 | H38 | 1.099679 |
| C37 | C39 | 1.404922 |
| C39 | H40 | 1.100669 |
| C39 | C41 | 1.402774 |
| C41 | H42 | 1.100942 |
| C41 | C43 | 1.404727 |
| C43 | C45 | 1.402173 |
| C43 | H44 | 1.100656 |
| C45 | H46 | 1.100923 |
| C47 | H48 | 1.095907 |
| C49 | C50 | 1.535529 |
| C49 | C58 | 1.538345 |
| C49 | C54 | 1.535579 |
| C50 | H53 | 1.103818 |
| C50 | H52 | 1.110142 |
| C50 | H51 | 1.103212 |
| C54 | H55 | 1.103965 |
| C54 | H57 | 1.105858 |
| C54 | H56 | 1.110068 |
| C58 | H60 | 1.106972 |
| C58 | H59 | 1.110766 |
| C58 | H61 | 1.103513 |
| C62 | C63 | 1.540352 |
| C62 | C67 | 1.540142 |
| C62 | C71 | 1.546868 |
| C63 | H65 | 1.110246 |
| C63 | H66 | 1.106666 |
| C63 | H64 | 1.106966 |
| C67 | H70 | 1.105248 |
| C67 | H68 | 1.106810 |
| C67 | H69 | 1.110228 |
| C71 | H72 | 1.110829 |
| C71 | H74 | 1.105618 |
| C71 | H73 | 1.109240 |
| C75 | N76 | 1.174558 |
Solvation input
| CPCM Dielectric | -0.02172859Eh |
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 | -2048.01473768 | Eh |
| Nuclear Repulsion | 5427.96094376 | Eh |
| Electronic Energy | -7475.97568144 | Eh |
| One Electron Energy | -13660.44058549 | Eh |
| Two Electron Energy | 6184.46490406 | Eh |
| Potential Energy | -4009.67438267 | Eh |
| Kinetic Energy | 1961.65964499 | Eh |
| Virial Ratio | 2.04402145 | |
| MP2 Energy | -2051.26351716 | Eh |
| Dispersion correction | -0.079531004 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 78.41232 | -76.36620 | 2.04612 |
| y | 16.23908 | -13.96472 | 2.27436 |
| z | -75.80452 | 75.54138 | -0.26314 |
| μ [Debye] | 7.80483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.01473768 | Eh |
| CPCM Dielectric | -0.02172859 | Eh |
| Nuclear Repulsion | 5427.96094376 | Eh |
| MP2 Energy | -2051.26351716 | Eh |
| Dispersion correction | -0.079531004 | Eh |
Report data
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