GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-14-ts-t1-t2 3e-cymephos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1258 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.093132 |
| Pd1 | C9 | 2.164820 |
| Pd1 | O2 | 1.986797 |
| Pd1 | P28 | 2.309662 |
| O2 | H3 | 0.978263 |
| O4 | H6 | 0.982743 |
| O4 | B7 | 1.499421 |
| O5 | B7 | 1.410596 |
| O5 | H27 | 0.972318 |
| B7 | O8 | 1.418798 |
| B7 | C9 | 1.939640 |
| O8 | H26 | 0.973378 |
| C9 | C11 | 1.438277 |
| C9 | C10 | 1.402377 |
| C10 | C14 | 1.423562 |
| C10 | H21 | 1.100816 |
| C11 | H19 | 1.101269 |
| C11 | C12 | 1.384596 |
| C12 | C13 | 1.429505 |
| C12 | H20 | 1.102025 |
| C13 | C18 | 1.423859 |
| C13 | C14 | 1.443407 |
| C14 | C15 | 1.426525 |
| C15 | H24 | 1.101630 |
| C15 | C16 | 1.386979 |
| C16 | H25 | 1.100589 |
| C16 | C17 | 1.421596 |
| C17 | C18 | 1.388760 |
| C17 | H22 | 1.100770 |
| C18 | H23 | 1.101431 |
| P28 | C29 | 1.863783 |
| P28 | C46 | 1.872032 |
| P28 | C63 | 1.852500 |
| C29 | C30 | 1.539422 |
| C29 | H42 | 1.113436 |
| C29 | C43 | 1.535219 |
| C30 | H40 | 1.107587 |
| C30 | H41 | 1.114167 |
| C30 | C31 | 1.534644 |
| C31 | H33 | 1.112298 |
| C31 | H32 | 1.110354 |
| C31 | C34 | 1.533214 |
| C34 | H36 | 1.113826 |
| C34 | H35 | 1.110360 |
| C34 | C37 | 1.533654 |
| C37 | C43 | 1.537552 |
| C37 | H39 | 1.110525 |
| C37 | H38 | 1.112866 |
| C43 | H45 | 1.110195 |
| C43 | H44 | 1.111837 |
| C46 | C47 | 1.541605 |
| C46 | H59 | 1.113373 |
| C46 | C60 | 1.540916 |
| C47 | H57 | 1.109953 |
| C47 | C48 | 1.534203 |
| C47 | H58 | 1.110985 |
| C48 | H50 | 1.114017 |
| C48 | H49 | 1.109871 |
| C48 | C51 | 1.533105 |
| C51 | C54 | 1.533538 |
| C51 | H52 | 1.109979 |
| C51 | H53 | 1.113453 |
| C54 | H55 | 1.113707 |
| C54 | C60 | 1.533972 |
| C54 | H56 | 1.110195 |
| C60 | H62 | 1.109697 |
| C60 | H61 | 1.114647 |
| C63 | C64 | 1.415644 |
| C63 | C72 | 1.419704 |
| C64 | H71 | 1.098820 |
| C64 | C65 | 1.399439 |
| C65 | C67 | 1.402734 |
| C65 | H66 | 1.100408 |
| C67 | C69 | 1.398652 |
| C67 | H68 | 1.100509 |
| C69 | H70 | 1.100880 |
| C69 | C72 | 1.414340 |
| C72 | C73 | 1.495217 |
| C73 | C74 | 1.423196 |
| C73 | C85 | 1.407705 |
| C74 | C75 | 1.509418 |
| C74 | C79 | 1.411075 |
| C75 | H77 | 1.106687 |
| C75 | H76 | 1.108704 |
| C75 | H78 | 1.109012 |
| C79 | H80 | 1.101499 |
| C79 | C81 | 1.404682 |
| C81 | H84 | 1.100566 |
| C81 | C82 | 1.401223 |
| C82 | C85 | 1.402524 |
| C82 | H83 | 1.100028 |
| C85 | H86 | 1.098635 |
Solvation input
| CPCM Dielectric | -0.01851008Eh |
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 | -2149.57978242 | Eh |
| Nuclear Repulsion | 6008.97611794 | Eh |
| Electronic Energy | -8158.55590036 | Eh |
| One Electron Energy | -14959.39610239 | Eh |
| Two Electron Energy | 6800.84020203 | Eh |
| Potential Energy | -4212.29984371 | Eh |
| Kinetic Energy | 2062.72006129 | Eh |
| Virial Ratio | 2.04210931 | |
| MP2 Energy | -2153.04175299 | Eh |
| Dispersion correction | -0.083029733 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.13160 | -62.10308 | 2.02852 |
| y | -5.96610 | 5.82100 | -0.14510 |
| z | -10.05087 | 9.25810 | -0.79278 |
| μ [Debye] | 5.54813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.57978242 | Eh |
| CPCM Dielectric | -0.01851008 | Eh |
| Nuclear Repulsion | 6008.97611794 | Eh |
| MP2 Energy | -2153.04175299 | Eh |
| Dispersion correction | -0.083029733 | Eh |
Report data
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