GENERAL INFO
| Title: | /3g-sphos/3g-sphos-14-ts-t1-t2 3g-sphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1181 |
| 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 | O4 | 2.090156 |
| Pd1 | C9 | 2.166189 |
| Pd1 | O2 | 1.993434 |
| Pd1 | P28 | 2.285217 |
| O2 | H3 | 0.977793 |
| O4 | B7 | 1.486957 |
| O4 | H6 | 0.990778 |
| O5 | B7 | 1.418813 |
| O5 | H27 | 0.972589 |
| B7 | O8 | 1.413060 |
| O8 | H26 | 0.971905 |
| C9 | C10 | 1.400184 |
| C9 | C11 | 1.439313 |
| C10 | C14 | 1.424764 |
| C10 | H21 | 1.100029 |
| C11 | C12 | 1.384003 |
| C11 | H19 | 1.102229 |
| C12 | C13 | 1.429304 |
| C12 | H20 | 1.101954 |
| C13 | C18 | 1.424021 |
| C13 | C14 | 1.443429 |
| C14 | C15 | 1.426568 |
| C15 | C16 | 1.387293 |
| C15 | H24 | 1.101601 |
| C16 | H25 | 1.100714 |
| C16 | C17 | 1.421496 |
| C17 | C18 | 1.388882 |
| C17 | H22 | 1.100844 |
| C18 | H23 | 1.101541 |
| P28 | C46 | 1.884668 |
| P28 | C63 | 1.843409 |
| P28 | C29 | 1.870638 |
| C29 | C43 | 1.538199 |
| C29 | C30 | 1.535799 |
| C29 | H42 | 1.109505 |
| C30 | H40 | 1.107637 |
| C30 | C31 | 1.537174 |
| C30 | H41 | 1.113956 |
| C31 | H32 | 1.110484 |
| C31 | C34 | 1.532776 |
| C31 | H33 | 1.113423 |
| C34 | H35 | 1.110486 |
| C34 | H36 | 1.113878 |
| C34 | C37 | 1.532671 |
| C37 | H39 | 1.110344 |
| C37 | H38 | 1.112680 |
| C37 | C43 | 1.534894 |
| C43 | H44 | 1.112925 |
| C43 | H45 | 1.107628 |
| C46 | C60 | 1.545668 |
| C46 | H59 | 1.115613 |
| C46 | C47 | 1.543518 |
| C47 | H58 | 1.111222 |
| C47 | H57 | 1.106759 |
| C47 | C48 | 1.534988 |
| C48 | H49 | 1.110294 |
| C48 | C51 | 1.532297 |
| C48 | H50 | 1.114064 |
| C51 | H53 | 1.113472 |
| C51 | H52 | 1.110337 |
| C51 | C54 | 1.532003 |
| C54 | H55 | 1.113808 |
| C54 | C60 | 1.534301 |
| C54 | H56 | 1.110415 |
| C60 | H61 | 1.113556 |
| C60 | H62 | 1.105015 |
| C63 | C64 | 1.414138 |
| C63 | C72 | 1.417721 |
| C64 | H71 | 1.099916 |
| C64 | C65 | 1.398975 |
| C65 | H66 | 1.100466 |
| C65 | C67 | 1.403674 |
| C67 | H68 | 1.100622 |
| C67 | C69 | 1.398351 |
| C69 | H70 | 1.100218 |
| C69 | C72 | 1.413970 |
| C72 | C73 | 1.494246 |
| C73 | C83 | 1.418176 |
| C73 | C74 | 1.414735 |
| C74 | C77 | 1.405634 |
| C74 | O75 | 1.377580 |
| O75 | C76 | 1.430777 |
| C76 | H86 | 1.105676 |
| C76 | H88 | 1.110520 |
| C76 | H87 | 1.109600 |
| C77 | C79 | 1.400809 |
| C77 | H78 | 1.095903 |
| C79 | C80 | 1.399751 |
| C79 | H82 | 1.100711 |
| C80 | C83 | 1.409320 |
| C80 | H81 | 1.096323 |
| C83 | O84 | 1.359387 |
| O84 | C85 | 1.419968 |
| C85 | H91 | 1.111235 |
| C85 | H89 | 1.105729 |
| C85 | H90 | 1.112569 |
Solvation input
| CPCM Dielectric | -0.01819366Eh |
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 | -2338.85415722 | Eh |
| Nuclear Repulsion | 6871.96670663 | Eh |
| Electronic Energy | -9210.82086384 | Eh |
| One Electron Energy | -16944.89647881 | Eh |
| Two Electron Energy | 7734.07561496 | Eh |
| Potential Energy | -4590.26070027 | Eh |
| Kinetic Energy | 2251.40654305 | Eh |
| Virial Ratio | 2.03884133 | |
| MP2 Energy | -2342.60529483 | Eh |
| Dispersion correction | -0.087468101 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.34942 | -42.06218 | 1.28725 |
| y | -42.42375 | 41.26833 | -1.15542 |
| z | 15.93459 | -16.04630 | -0.11171 |
| μ [Debye] | 4.40581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2338.85415722 | Eh |
| CPCM Dielectric | -0.01819366 | Eh |
| Nuclear Repulsion | 6871.96670663 | Eh |
| MP2 Energy | -2342.60529483 | Eh |
| Dispersion correction | -0.087468101 | Eh |
Report data
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