GENERAL INFO
| Title: | /TSscis-Rtb4-1-3-1/TSscis-Rtb4-1-3-1-sp TSscis_Rtb4_1_3_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5856 |
| 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 | 1.102457 |
| C1 | C2 | 1.499747 |
| C1 | H68 | 1.098150 |
| C1 | H66 | 1.103853 |
| C2 | C3 | 1.468140 |
| C2 | C9 | 1.374358 |
| C3 | C4 | 1.410827 |
| C3 | C8 | 1.409582 |
| C4 | C5 | 1.390160 |
| C4 | H34 | 1.092017 |
| C5 | H35 | 1.092207 |
| C5 | C6 | 1.396975 |
| C6 | H36 | 1.092695 |
| C6 | C7 | 1.394385 |
| C7 | C8 | 1.392169 |
| C7 | H37 | 1.093055 |
| C8 | H38 | 1.091469 |
| C9 | H40 | 1.092962 |
| C9 | H39 | 1.091141 |
| C10 | C11 | 1.442478 |
| C10 | C17 | 1.494075 |
| C10 | H41 | 1.093305 |
| C11 | C12 | 1.413026 |
| C11 | C16 | 1.414312 |
| C12 | H42 | 1.091920 |
| C12 | C13 | 1.390701 |
| C13 | H43 | 1.093351 |
| C13 | C14 | 1.396771 |
| C14 | H44 | 1.092617 |
| C14 | C15 | 1.398654 |
| C15 | C16 | 1.388345 |
| C15 | H45 | 1.093269 |
| C16 | H46 | 1.094226 |
| C17 | H47 | 1.108743 |
| C17 | H48 | 1.104515 |
| C17 | C18 | 1.532541 |
| C18 | C25 | 1.530300 |
| C18 | C19 | 1.513662 |
| C18 | H49 | 1.101626 |
| C19 | C20 | 1.401528 |
| C19 | C24 | 1.398281 |
| C20 | H50 | 1.093869 |
| C20 | C21 | 1.393703 |
| C21 | H51 | 1.093318 |
| C21 | C22 | 1.395747 |
| C22 | C23 | 1.393707 |
| C22 | H52 | 1.093037 |
| C23 | C24 | 1.394811 |
| C23 | H53 | 1.093340 |
| C24 | H54 | 1.091592 |
| C25 | C26 | 1.530510 |
| C25 | H56 | 1.103816 |
| C25 | H55 | 1.102210 |
| C26 | H57 | 1.102983 |
| C26 | C27 | 1.514017 |
| C26 | C33 | 1.528184 |
| C27 | C32 | 1.398507 |
| C27 | C28 | 1.402003 |
| C28 | H58 | 1.093700 |
| C28 | C29 | 1.393471 |
| C29 | C30 | 1.395924 |
| C29 | H59 | 1.093269 |
| C30 | C31 | 1.393727 |
| C30 | H60 | 1.092868 |
| C31 | C32 | 1.395186 |
| C31 | H61 | 1.093216 |
| C32 | H62 | 1.093789 |
| C33 | H65 | 1.100458 |
| C33 | H63 | 1.102131 |
| C33 | H64 | 1.101555 |
Solvation input
| CPCM Dielectric | -0.01046159378812Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1270.42144774340522 | Eh |
| Nuclear Repulsion | 3345.02658973905091 | Eh |
| Electronic Energy | -4615.43757588866811 | Eh |
| One Electron Energy | -8378.61406427297698 | Eh |
| Two Electron Energy | 3763.17648838430887 | Eh |
| Potential Energy | -2539.63125281872317 | Eh |
| Kinetic Energy | 1269.20980507531795 | Eh |
| Virial Ratio | 2.00095464332472 |
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 | -1270.42144774 | Eh |
| CPCM Dielectric | -0.01046159 | Eh |
| Nuclear Repulsion | 3345.02658974 | Eh |
| <S^2> | 2.178 | (expected value: 0.75) |
Report data
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