GENERAL INFO
| Title: | /3g-sphos/3g-sphos-05-c2 3g-sphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1193 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.161428 |
| Pd1 | C9 | 1.985588 |
| Pd1 | O7 | 2.194772 |
| Pd1 | P28 | 2.238020 |
| O2 | H3 | 0.976260 |
| O2 | B4 | 1.542817 |
| B4 | O6 | 1.433788 |
| B4 | O7 | 1.528390 |
| B4 | O5 | 1.450370 |
| O5 | H27 | 0.972329 |
| O6 | H26 | 0.971584 |
| O7 | H8 | 0.980439 |
| C9 | C10 | 1.393474 |
| C9 | C11 | 1.431120 |
| C10 | C14 | 1.426665 |
| C10 | H21 | 1.100417 |
| C11 | H19 | 1.101214 |
| C11 | C12 | 1.389057 |
| C12 | C13 | 1.425830 |
| C12 | H20 | 1.102248 |
| C13 | C18 | 1.425495 |
| C13 | C14 | 1.442694 |
| C14 | C15 | 1.427037 |
| C15 | C16 | 1.387431 |
| C15 | H24 | 1.101511 |
| C16 | H25 | 1.101002 |
| C16 | C17 | 1.422086 |
| C17 | C18 | 1.387803 |
| C17 | H22 | 1.100725 |
| C18 | H23 | 1.101767 |
| P28 | C29 | 1.867827 |
| P28 | C63 | 1.855303 |
| P28 | C46 | 1.866535 |
| C29 | C43 | 1.540165 |
| C29 | C30 | 1.537751 |
| C29 | H42 | 1.111804 |
| C30 | H40 | 1.107078 |
| C30 | H41 | 1.109989 |
| C30 | C31 | 1.536611 |
| C31 | C34 | 1.533901 |
| C31 | H32 | 1.110690 |
| C31 | H33 | 1.112549 |
| C34 | C37 | 1.534045 |
| C34 | H35 | 1.110490 |
| C34 | H36 | 1.113724 |
| C37 | H39 | 1.110134 |
| C37 | C43 | 1.534715 |
| C37 | H38 | 1.112972 |
| C43 | H44 | 1.111338 |
| C43 | H45 | 1.108251 |
| C46 | C60 | 1.538434 |
| C46 | C47 | 1.541698 |
| C46 | H59 | 1.114091 |
| C47 | H57 | 1.108421 |
| C47 | H58 | 1.109872 |
| C47 | C48 | 1.534066 |
| C48 | H50 | 1.113166 |
| C48 | H49 | 1.110214 |
| C48 | C51 | 1.535282 |
| C51 | C54 | 1.535035 |
| C51 | H52 | 1.110223 |
| C51 | H53 | 1.113575 |
| C54 | C60 | 1.537097 |
| C54 | H56 | 1.110320 |
| C54 | H55 | 1.113515 |
| C60 | H62 | 1.108543 |
| C60 | H61 | 1.111191 |
| C63 | C64 | 1.413523 |
| C63 | C72 | 1.425335 |
| C64 | H71 | 1.096972 |
| C64 | C65 | 1.400296 |
| C65 | H66 | 1.100103 |
| C65 | C67 | 1.401203 |
| C67 | H68 | 1.100525 |
| C67 | C69 | 1.399670 |
| C69 | C72 | 1.409970 |
| C69 | H70 | 1.100063 |
| C72 | C73 | 1.492790 |
| C73 | C74 | 1.419066 |
| C73 | C86 | 1.416297 |
| C74 | C80 | 1.414790 |
| C74 | O75 | 1.353545 |
| O75 | C76 | 1.429997 |
| C76 | H78 | 1.109358 |
| C76 | H79 | 1.104812 |
| C76 | H77 | 1.112130 |
| C80 | H81 | 1.098197 |
| C80 | C82 | 1.401743 |
| C82 | C83 | 1.402414 |
| C82 | H85 | 1.100608 |
| C83 | C86 | 1.410297 |
| C83 | H84 | 1.097073 |
| C86 | O87 | 1.365365 |
| O87 | C88 | 1.416041 |
| C88 | H90 | 1.112397 |
| C88 | H89 | 1.105730 |
| C88 | H91 | 1.112154 |
Solvation input
| CPCM Dielectric | -0.01747786Eh |
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 | -2338.92217038 | Eh |
| Nuclear Repulsion | 6909.82210096 | Eh |
| Electronic Energy | -9248.74427134 | Eh |
| One Electron Energy | -17019.97010135 | Eh |
| Two Electron Energy | 7771.22583001 | Eh |
| Potential Energy | -4590.43593383 | Eh |
| Kinetic Energy | 2251.51376345 | Eh |
| Virial Ratio | 2.03882206 | |
| MP2 Energy | -2342.67527114 | Eh |
| Dispersion correction | -0.089576640 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.74906 | -41.10494 | 1.64412 |
| y | -110.68557 | 108.51991 | -2.16567 |
| z | 58.29974 | -57.42670 | 0.87303 |
| μ [Debye] | 7.25878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2338.92217038 | Eh |
| CPCM Dielectric | -0.01747786 | Eh |
| Nuclear Repulsion | 6909.82210096 | Eh |
| MP2 Energy | -2342.67527114 | Eh |
| Dispersion correction | -0.089576640 | Eh |
Report data
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