GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-17-ts-t2-t3/3n-cymephos-17-ts-t2-t3-orcasp 3n-cymephos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4174 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.007827 |
| Pd1 | O2 | 2.010955 |
| Pd1 | P31 | 2.426111 |
| O2 | H3 | 0.978204 |
| O4 | H6 | 0.982739 |
| O4 | H5 | 0.982117 |
| O7 | H8 | 0.991138 |
| O7 | B9 | 1.383392 |
| B9 | O11 | 1.377306 |
| B9 | O10 | 1.373613 |
| O10 | H29 | 0.974129 |
| O11 | H30 | 0.974331 |
| C12 | C14 | 1.432106 |
| C12 | C13 | 1.395039 |
| C13 | H24 | 1.102910 |
| C13 | C17 | 1.430059 |
| C14 | C15 | 1.388236 |
| C14 | H22 | 1.100325 |
| C15 | H23 | 1.102488 |
| C15 | C16 | 1.426706 |
| C16 | C21 | 1.425326 |
| C16 | C17 | 1.441979 |
| C17 | C18 | 1.425794 |
| C18 | C19 | 1.387454 |
| C18 | H27 | 1.101922 |
| C19 | H28 | 1.100775 |
| C19 | C20 | 1.421373 |
| C20 | H25 | 1.100560 |
| C20 | C21 | 1.387633 |
| C21 | H26 | 1.101588 |
| P31 | C32 | 1.879708 |
| P31 | C49 | 1.874026 |
| P31 | C66 | 1.856531 |
| C32 | C46 | 1.536621 |
| C32 | H45 | 1.110916 |
| C32 | C33 | 1.535095 |
| C33 | H43 | 1.109813 |
| C33 | H44 | 1.112421 |
| C33 | C34 | 1.537965 |
| C34 | C37 | 1.533750 |
| C34 | H35 | 1.110520 |
| C34 | H36 | 1.113111 |
| C37 | H39 | 1.113679 |
| C37 | H38 | 1.110300 |
| C37 | C40 | 1.533465 |
| C40 | H42 | 1.110672 |
| C40 | H41 | 1.112869 |
| C40 | C46 | 1.533732 |
| C46 | H47 | 1.110608 |
| C46 | H48 | 1.108029 |
| C49 | H62 | 1.113639 |
| C49 | C63 | 1.540389 |
| C49 | C50 | 1.543640 |
| C50 | H61 | 1.115066 |
| C50 | C51 | 1.534535 |
| C50 | H60 | 1.111846 |
| C51 | C54 | 1.532646 |
| C51 | H53 | 1.113644 |
| C51 | H52 | 1.110937 |
| C54 | C57 | 1.533279 |
| C54 | H55 | 1.110330 |
| C54 | H56 | 1.112892 |
| C57 | C63 | 1.534030 |
| C57 | H59 | 1.110177 |
| C57 | H58 | 1.114734 |
| C63 | H65 | 1.109305 |
| C63 | H64 | 1.112725 |
| C66 | C67 | 1.413706 |
| C66 | C75 | 1.423274 |
| C67 | C69 | 1.400601 |
| C67 | H68 | 1.099104 |
| C69 | H70 | 1.100483 |
| C69 | C71 | 1.402205 |
| C71 | C72 | 1.399433 |
| C71 | H74 | 1.100536 |
| C72 | H73 | 1.100727 |
| C72 | C75 | 1.413416 |
| C75 | C76 | 1.495209 |
| C76 | C77 | 1.421262 |
| C76 | C88 | 1.413461 |
| C77 | C78 | 1.510037 |
| C77 | C82 | 1.413216 |
| C78 | H80 | 1.108816 |
| C78 | H81 | 1.104715 |
| C78 | H79 | 1.110778 |
| C82 | H83 | 1.101730 |
| C82 | C84 | 1.404223 |
| C84 | C86 | 1.404003 |
| C84 | H85 | 1.101269 |
| C86 | C88 | 1.401129 |
| C86 | H87 | 1.099576 |
| C88 | H89 | 1.100101 |
Solvation input
| CPCM Dielectric | -0.01628758Eh |
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 | -2225.84870970 | Eh |
| Nuclear Repulsion | 6268.65908296 | Eh |
| Electronic Energy | -8494.50779266 | Eh |
| One Electron Energy | -15583.39565580 | Eh |
| Two Electron Energy | 7088.88786314 | Eh |
| Potential Energy | -4364.79319826 | Eh |
| Kinetic Energy | 2138.94448856 | Eh |
| Virial Ratio | 2.04062949 | |
| MP2 Energy | -2229.42965165 | Eh |
| Dispersion correction | -0.085546845 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.12661 | -65.40382 | 1.72279 |
| y | 22.11433 | -21.08250 | 1.03183 |
| z | 25.85676 | -25.43927 | 0.41749 |
| μ [Debye] | 5.21346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.8487097 | Eh |
| CPCM Dielectric | -0.01628758 | Eh |
| Nuclear Repulsion | 6268.65908296 | Eh |
| MP2 Energy | -2229.42965165 | Eh |
| Dispersion correction | -0.085546845 | Eh |
Report data
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