GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-orcasp 3m_cyjohnphos_6ome04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5446 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.163601 |
| Pd1 | O4 | 2.134356 |
| Pd1 | O2 | 2.020494 |
| Pd1 | P27 | 2.242536 |
| O2 | H3 | 0.979202 |
| O4 | B7 | 1.513719 |
| O4 | H6 | 0.978406 |
| O5 | H25 | 0.972830 |
| O5 | B7 | 1.427887 |
| B7 | C9 | 1.857945 |
| B7 | O8 | 1.419557 |
| O8 | H26 | 0.971459 |
| C9 | C10 | 1.402096 |
| C9 | C11 | 1.445604 |
| C10 | H21 | 1.102054 |
| C10 | C14 | 1.420831 |
| C11 | C12 | 1.380866 |
| C11 | H19 | 1.103142 |
| C12 | H20 | 1.101647 |
| C12 | C13 | 1.433672 |
| C13 | C14 | 1.445478 |
| C13 | C18 | 1.414508 |
| C14 | C15 | 1.422935 |
| C15 | C16 | 1.387768 |
| C15 | H23 | 1.100414 |
| C16 | C17 | 1.427096 |
| C16 | H24 | 1.098085 |
| C17 | C18 | 1.399337 |
| C17 | O83 | 1.359894 |
| C18 | H22 | 1.100003 |
| P27 | C49 | 1.869358 |
| P27 | C66 | 1.868936 |
| P27 | C28 | 1.857990 |
| C28 | C29 | 1.426431 |
| C28 | C47 | 1.411033 |
| C29 | C30 | 1.410986 |
| C29 | C36 | 1.491996 |
| C30 | H31 | 1.100613 |
| C30 | C32 | 1.401306 |
| C32 | H33 | 1.100593 |
| C32 | C34 | 1.400422 |
| C34 | C47 | 1.401816 |
| C34 | H35 | 1.100149 |
| C36 | C37 | 1.412051 |
| C36 | C45 | 1.410383 |
| C37 | C39 | 1.402248 |
| C37 | H38 | 1.100932 |
| C39 | H40 | 1.100852 |
| C39 | C41 | 1.404910 |
| C41 | H42 | 1.100618 |
| C41 | C43 | 1.401876 |
| C43 | H44 | 1.099840 |
| C43 | C45 | 1.402731 |
| C45 | H46 | 1.101469 |
| C47 | H48 | 1.096937 |
| C49 | H65 | 1.111745 |
| C49 | C50 | 1.539498 |
| C49 | C62 | 1.538559 |
| C50 | C53 | 1.534769 |
| C50 | H51 | 1.106322 |
| C50 | H52 | 1.112120 |
| C53 | H54 | 1.110534 |
| C53 | H61 | 1.112353 |
| C53 | C55 | 1.533477 |
| C55 | H60 | 1.110551 |
| C55 | H56 | 1.114048 |
| C55 | C57 | 1.533885 |
| C57 | C62 | 1.536369 |
| C57 | H58 | 1.110719 |
| C57 | H59 | 1.112752 |
| C62 | H64 | 1.107429 |
| C62 | H63 | 1.110854 |
| C66 | C80 | 1.540366 |
| C66 | H79 | 1.114895 |
| C66 | C67 | 1.542837 |
| C67 | C70 | 1.534205 |
| C67 | H68 | 1.108760 |
| C67 | H69 | 1.109792 |
| C70 | C73 | 1.534213 |
| C70 | H72 | 1.112644 |
| C70 | H71 | 1.110279 |
| C73 | C75 | 1.533842 |
| C73 | H74 | 1.110296 |
| C73 | H78 | 1.113483 |
| C75 | H76 | 1.113817 |
| C75 | H77 | 1.110358 |
| C75 | C80 | 1.536233 |
| C80 | H81 | 1.108049 |
| C80 | H82 | 1.110984 |
| O83 | C84 | 1.415474 |
| C84 | H85 | 1.112916 |
| C84 | H87 | 1.113224 |
| C84 | H86 | 1.105722 |
Solvation input
| CPCM Dielectric | -0.01848087Eh |
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 | -2224.62550302 | Eh |
| Nuclear Repulsion | 6329.36691513 | Eh |
| Electronic Energy | -8553.99241814 | Eh |
| One Electron Energy | -15703.55263125 | Eh |
| Two Electron Energy | 7149.56021310 | Eh |
| Potential Energy | -4362.22303206 | Eh |
| Kinetic Energy | 2137.59752905 | Eh |
| Virial Ratio | 2.04071298 | |
| MP2 Energy | -2228.19644224 | Eh |
| Dispersion correction | -0.086140187 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.32366 | -14.61176 | -0.28810 |
| y | 76.74969 | -75.37020 | 1.37950 |
| z | -141.65408 | 138.59185 | -3.06223 |
| μ [Debye] | 8.56826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.62550302 | Eh |
| CPCM Dielectric | -0.01848087 | Eh |
| Nuclear Repulsion | 6329.36691513 | Eh |
| MP2 Energy | -2228.19644224 | Eh |
| Dispersion correction | -0.086140187 | Eh |
Report data
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