GENERAL INFO
| Title: | /Rtb4-2/Rtb4-2-opt Rtb4_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5895 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H35 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H67 | 1.101631 |
| C1 | H68 | 1.100344 |
| C1 | H66 | 1.101837 |
| C1 | C4 | 1.528504 |
| H2 | C3 | 1.093044 |
| C3 | C7 | 1.395317 |
| C3 | C8 | 1.398111 |
| C4 | C8 | 1.512939 |
| C4 | H17 | 1.102874 |
| C4 | C6 | 1.534597 |
| H5 | C7 | 1.093512 |
| C6 | H15 | 1.103376 |
| C6 | H16 | 1.103918 |
| C6 | C51 | 1.529418 |
| C7 | C9 | 1.393495 |
| C8 | C10 | 1.401706 |
| C9 | C12 | 1.396057 |
| C9 | H11 | 1.092907 |
| C10 | C12 | 1.393234 |
| C10 | H13 | 1.093745 |
| C12 | H14 | 1.093172 |
| H18 | C20 | 1.089468 |
| H19 | C22 | 1.093230 |
| C20 | C22 | 1.385910 |
| C20 | C26 | 1.422550 |
| H21 | C27 | 1.103140 |
| C22 | C33 | 1.399214 |
| H23 | C29 | 1.100429 |
| C24 | C50 | 1.496002 |
| C24 | C31 | 1.498089 |
| C24 | C26 | 1.428274 |
| H25 | C32 | 1.092465 |
| C26 | C37 | 1.424105 |
| C27 | C31 | 1.549690 |
| C27 | C29 | 1.523838 |
| C27 | C34 | 1.511803 |
| H28 | C31 | 1.103644 |
| C29 | H35 | 1.100778 |
| C29 | H30 | 1.101939 |
| C31 | H40 | 1.102822 |
| C32 | C34 | 1.399662 |
| C32 | C39 | 1.395136 |
| C33 | C41 | 1.398455 |
| C33 | H36 | 1.092525 |
| C34 | C42 | 1.401073 |
| C37 | C41 | 1.387253 |
| C37 | H43 | 1.091194 |
| H38 | C39 | 1.093361 |
| C39 | C44 | 1.394379 |
| C41 | H46 | 1.093305 |
| C42 | H45 | 1.093727 |
| C42 | C47 | 1.393753 |
| C44 | H48 | 1.092955 |
| C44 | C47 | 1.395041 |
| C47 | H49 | 1.093132 |
| C50 | H64 | 1.101866 |
| C50 | H65 | 1.101061 |
| C50 | C51 | 1.550211 |
| C51 | C53 | 1.510650 |
| C51 | H52 | 1.102838 |
| C53 | C62 | 1.400373 |
| C53 | C54 | 1.399281 |
| C54 | H55 | 1.093851 |
| C54 | C56 | 1.393470 |
| C56 | H57 | 1.093014 |
| C56 | C58 | 1.394255 |
| C58 | H59 | 1.092746 |
| C58 | C60 | 1.394557 |
| C60 | H61 | 1.093289 |
| C60 | C62 | 1.393875 |
| C62 | H63 | 1.093188 |
Solvation input
| CPCM Dielectric | -0.00884557270972Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.14535819525372 | Eh |
| Nuclear Repulsion | 3388.99822988487858 | Eh |
| Electronic Energy | -4665.13466273580798 | Eh |
| One Electron Energy | -8467.89528186063762 | Eh |
| Two Electron Energy | 3802.76061912482965 | Eh |
| Potential Energy | -2539.27404718627349 | Eh |
| Kinetic Energy | 1263.12868899101977 | Eh |
| Virial Ratio | 2.01030510138649 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1276.1453582 | Eh |
| CPCM Dielectric | -0.00884557 | Eh |
| Nuclear Repulsion | 3388.99822988 | Eh |
| Zero point vibrational energy | 0.58921571 | Eh |
| <S^2> | 0.787 | (expected value: 0.75) |
Report data
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