GENERAL INFO
| Title: | pre-C5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342865 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C11H13BrNO |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401152 |
| C1 | H8 | 1.097621 |
| C1 | C4 | 1.386277 |
| C2 | C3 | 1.418168 |
| C2 | H9 | 1.094488 |
| C3 | C5 | 1.363676 |
| C3 | H10 | 1.097665 |
| C4 | C6 | 1.413473 |
| C4 | H11 | 1.094379 |
| C5 | C7 | 1.452603 |
| C5 | H12 | 1.098540 |
| C6 | C7 | 1.500517 |
| C6 | N26 | 1.337334 |
| C7 | O13 | 1.226551 |
| C14 | N26 | 1.470606 |
| C14 | H17 | 1.109061 |
| C14 | C16 | 1.519718 |
| C14 | H18 | 1.104695 |
| C15 | N26 | 1.475958 |
| C15 | C19 | 1.518215 |
| C15 | H20 | 1.105303 |
| C15 | H21 | 1.100815 |
| C16 | H22 | 1.106485 |
| C16 | H23 | 1.102431 |
| C16 | C19 | 1.519458 |
| C19 | H25 | 1.107084 |
| C19 | H24 | 1.102704 |
Solvation input
| CPCM Dielectric | -0.08244146Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3126.02596841 | Eh |
| Nuclear Repulsion | 1139.78874810 | Eh |
| Electronic Energy | -4265.81471651 | Eh |
| One Electron Energy | -6603.58678034 | Eh |
| Two Electron Energy | 2337.77206384 | Eh |
| Potential Energy | -6251.42572922 | Eh |
| Kinetic Energy | 3125.39976082 | Eh |
| Virial Ratio | 2.00020036 | |
| DLPNO-CCSD(T) CCSD Energy | -3128.5375863 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.65278238 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.16592 | 48.33953 | -8.82639 |
| y | 1.27092 | -1.84358 | -0.57266 |
| z | 11.08870 | -8.15508 | 2.93362 |
| μ [Debye] | 23.68639 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3126.02596841 | Eh |
| Final Single Point Energy | -3128.65278238 | |
| CPCM Dielectric | -0.08244146 | Eh |
| Nuclear Repulsion | 1139.7887481 | Eh |
| <S^2> | 1.447 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -3128.5375863 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.65278238 |
Report data
This HTML file
