GENERAL INFO
| Title: | ts-C5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342864 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C11H13BrNO |
| Calculation type: | Single point |
| Method: | UHF DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.438160 |
| C1 | H8 | 1.097997 |
| C1 | C4 | 1.372903 |
| C2 | C3 | 1.453304 |
| C2 | Br27 | 2.240348 |
| C2 | H9 | 1.096453 |
| C3 | C5 | 1.349639 |
| C3 | H10 | 1.098421 |
| C4 | H11 | 1.094675 |
| C4 | C6 | 1.423282 |
| C5 | C7 | 1.467636 |
| C5 | H12 | 1.098773 |
| C6 | C7 | 1.478838 |
| C6 | N26 | 1.355707 |
| C7 | O13 | 1.232495 |
| C14 | N26 | 1.466789 |
| C14 | H17 | 1.110377 |
| C14 | H18 | 1.105337 |
| C14 | C16 | 1.518651 |
| C15 | N26 | 1.473577 |
| C15 | C19 | 1.519391 |
| C15 | H20 | 1.105194 |
| C15 | H21 | 1.101441 |
| C16 | H23 | 1.102745 |
| C16 | H22 | 1.106928 |
| C16 | C19 | 1.519241 |
| C19 | H25 | 1.107467 |
| C19 | H24 | 1.103097 |
Solvation input
| CPCM Dielectric | -0.02222313Eh |
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 | -3125.99493371 | Eh |
| Nuclear Repulsion | 1172.93438534 | Eh |
| Electronic Energy | -4298.92931905 | Eh |
| One Electron Energy | -6669.00034740 | Eh |
| Two Electron Energy | 2370.07102835 | Eh |
| Potential Energy | -6251.23131040 | Eh |
| Kinetic Energy | 3125.23637669 | Eh |
| Virial Ratio | 2.00024272 | |
| DLPNO-CCSD(T) CCSD Energy | -3128.53073045 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.64671967 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.39807 | 49.92468 | -1.47339 |
| y | 2.93466 | -3.92877 | -0.99412 |
| z | 11.91878 | -9.59893 | 2.31985 |
| μ [Debye] | 7.42833 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3125.99493371 | Eh |
| Final Single Point Energy | -3128.64671967 | |
| CPCM Dielectric | -0.02222313 | Eh |
| Nuclear Repulsion | 1172.93438534 | Eh |
| <S^2> | 1.171 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -3128.53073045 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.64671967 |
Report data
This HTML file
