GENERAL INFO
| Title: | /Rtb4-2/Rtb4-2-sp Rtb4_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5894 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H35 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H67 | 1.101609 |
| C1 | H68 | 1.100385 |
| C1 | H66 | 1.101855 |
| C1 | C4 | 1.528487 |
| H2 | C3 | 1.093145 |
| C3 | C7 | 1.395465 |
| C3 | C8 | 1.397960 |
| C4 | C8 | 1.512930 |
| C4 | H17 | 1.102888 |
| C4 | C6 | 1.534668 |
| H5 | C7 | 1.093511 |
| C6 | H15 | 1.103326 |
| C6 | H16 | 1.104086 |
| C6 | C51 | 1.528909 |
| C7 | C9 | 1.393536 |
| C8 | C10 | 1.401720 |
| C9 | C12 | 1.396088 |
| C9 | H11 | 1.092881 |
| C10 | C12 | 1.393169 |
| C10 | H13 | 1.093780 |
| C12 | H14 | 1.093189 |
| H18 | C20 | 1.089653 |
| H19 | C22 | 1.093268 |
| C20 | C22 | 1.386138 |
| C20 | C26 | 1.422600 |
| H21 | C27 | 1.103070 |
| C22 | C33 | 1.399141 |
| H23 | C29 | 1.100619 |
| C24 | C50 | 1.495549 |
| C24 | C31 | 1.498437 |
| C24 | C26 | 1.427986 |
| H25 | C32 | 1.092190 |
| C26 | C37 | 1.423930 |
| C27 | C31 | 1.550470 |
| C27 | C29 | 1.523035 |
| C27 | C34 | 1.512400 |
| H28 | C31 | 1.104017 |
| C29 | H30 | 1.101502 |
| C29 | H35 | 1.100808 |
| C31 | H40 | 1.102932 |
| C32 | C34 | 1.399394 |
| C32 | C39 | 1.395462 |
| C33 | C41 | 1.398505 |
| C33 | H36 | 1.092471 |
| C34 | C42 | 1.401694 |
| C37 | C41 | 1.387205 |
| C37 | H43 | 1.091189 |
| H38 | C39 | 1.093344 |
| C39 | C44 | 1.394087 |
| C41 | H46 | 1.093306 |
| C42 | C47 | 1.393344 |
| C42 | H45 | 1.093486 |
| C44 | H48 | 1.092912 |
| C44 | C47 | 1.395194 |
| C47 | H49 | 1.093172 |
| C50 | H64 | 1.102139 |
| C50 | H65 | 1.100857 |
| C50 | C51 | 1.549252 |
| C51 | C53 | 1.511215 |
| C51 | H52 | 1.102962 |
| C53 | C62 | 1.400205 |
| C53 | C54 | 1.399460 |
| C54 | H55 | 1.093888 |
| C54 | C56 | 1.393453 |
| C56 | H57 | 1.093033 |
| C56 | C58 | 1.394342 |
| C58 | H59 | 1.092872 |
| C58 | C60 | 1.394462 |
| C60 | H61 | 1.093269 |
| C60 | C62 | 1.394157 |
| C62 | H63 | 1.093098 |
Solvation input
| CPCM Dielectric | -0.01046304146985Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1270.46549420526253 | Eh |
| Nuclear Repulsion | 3364.35955654406416 | Eh |
| Electronic Energy | -4634.81458770785684 | Eh |
| One Electron Energy | -8417.50300825855447 | Eh |
| Two Electron Energy | 3782.68842055069763 | Eh |
| Potential Energy | -2539.88578639224079 | Eh |
| Kinetic Energy | 1269.42029218697826 | Eh |
| Virial Ratio | 2.00082336955279 |
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 | -1270.46549421 | Eh |
| CPCM Dielectric | -0.01046304 | Eh |
| Nuclear Repulsion | 3364.35955654 | Eh |
| <S^2> | 2.598 | (expected value: 0.75) |
Report data
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