GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-orcasp 3n-cymephos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4206 |
| 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 | O2 | 1.993170 |
| Pd1 | O8 | 2.120361 |
| Pd1 | O4 | 2.169724 |
| Pd1 | P28 | 2.235140 |
| O2 | H3 | 0.979009 |
| O4 | H6 | 0.978785 |
| O4 | B7 | 1.549652 |
| O5 | B7 | 1.431056 |
| O5 | H26 | 0.971194 |
| B7 | C9 | 1.611477 |
| B7 | O8 | 1.554480 |
| O8 | H27 | 0.983192 |
| C9 | C11 | 1.429859 |
| C9 | C10 | 1.394884 |
| C10 | C14 | 1.425722 |
| C10 | H21 | 1.104024 |
| C11 | H19 | 1.100944 |
| C11 | C12 | 1.387161 |
| C12 | H20 | 1.102129 |
| C12 | C13 | 1.425691 |
| C13 | C14 | 1.443913 |
| C13 | C18 | 1.425935 |
| C14 | C15 | 1.426752 |
| C15 | H24 | 1.101765 |
| C15 | C16 | 1.387112 |
| C16 | H25 | 1.100823 |
| C16 | C17 | 1.422123 |
| C17 | H22 | 1.100788 |
| C17 | C18 | 1.387356 |
| C18 | H23 | 1.101736 |
| P28 | C46 | 1.865512 |
| P28 | C63 | 1.852560 |
| P28 | C29 | 1.864936 |
| C29 | C43 | 1.541558 |
| C29 | H42 | 1.114146 |
| C29 | C30 | 1.539861 |
| C30 | H40 | 1.110524 |
| C30 | C31 | 1.535462 |
| C30 | H41 | 1.110763 |
| C31 | H33 | 1.114452 |
| C31 | C34 | 1.533080 |
| C31 | H32 | 1.110251 |
| C34 | C37 | 1.532633 |
| C34 | H35 | 1.109955 |
| C34 | H36 | 1.109953 |
| C37 | H38 | 1.114282 |
| C37 | H39 | 1.110042 |
| C37 | C43 | 1.534841 |
| C43 | H44 | 1.112466 |
| C43 | H45 | 1.110413 |
| C46 | C60 | 1.536480 |
| C46 | H59 | 1.113249 |
| C46 | C47 | 1.539739 |
| C47 | C48 | 1.534805 |
| C47 | H57 | 1.107128 |
| C47 | H58 | 1.113480 |
| C48 | H49 | 1.110293 |
| C48 | C51 | 1.533018 |
| C48 | H50 | 1.112331 |
| C51 | H53 | 1.113802 |
| C51 | H52 | 1.110294 |
| C51 | C54 | 1.533283 |
| C54 | C60 | 1.537306 |
| C54 | H56 | 1.110416 |
| C54 | H55 | 1.112847 |
| C60 | H62 | 1.109439 |
| C60 | H61 | 1.111864 |
| C63 | C72 | 1.422055 |
| C63 | C64 | 1.415266 |
| C64 | C65 | 1.399549 |
| C64 | H71 | 1.099060 |
| C65 | C67 | 1.402515 |
| C65 | H66 | 1.100331 |
| C67 | C69 | 1.398904 |
| C67 | H68 | 1.100473 |
| C69 | C72 | 1.413781 |
| C69 | H70 | 1.100753 |
| C72 | C73 | 1.495222 |
| C73 | C85 | 1.408167 |
| C73 | C74 | 1.424392 |
| C74 | C79 | 1.410926 |
| C74 | C75 | 1.510569 |
| C75 | H78 | 1.109273 |
| C75 | H77 | 1.106810 |
| C75 | H76 | 1.108897 |
| C79 | H80 | 1.100880 |
| C79 | C81 | 1.404752 |
| C81 | C82 | 1.401010 |
| C81 | H84 | 1.100585 |
| C82 | H83 | 1.100003 |
| C82 | C85 | 1.404049 |
| C85 | H86 | 1.098482 |
Solvation input
| CPCM Dielectric | -0.01664097Eh |
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 | -2149.60415462 | Eh |
| Nuclear Repulsion | 6014.23899128 | Eh |
| Electronic Energy | -8163.84314590 | Eh |
| One Electron Energy | -14970.50797990 | Eh |
| Two Electron Energy | 6806.66483400 | Eh |
| Potential Energy | -4212.31489114 | Eh |
| Kinetic Energy | 2062.71073651 | Eh |
| Virial Ratio | 2.04212584 | |
| MP2 Energy | -2153.06137241 | Eh |
| Dispersion correction | -0.083736445 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.94373 | 13.92225 | 1.97852 |
| y | -48.82932 | 48.21710 | -0.61223 |
| z | 102.36035 | -100.67349 | 1.68685 |
| μ [Debye] | 6.78942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.60415462 | Eh |
| CPCM Dielectric | -0.01664097 | Eh |
| Nuclear Repulsion | 6014.23899128 | Eh |
| MP2 Energy | -2153.06137241 | Eh |
| Dispersion correction | -0.083736445 | Eh |
Report data
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