GENERAL INFO
| Title: | pre-C7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342868 |
| 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 | C4 | 1.385214 |
| C1 | H8 | 1.097459 |
| C1 | C2 | 1.399636 |
| C2 | H9 | 1.096315 |
| C2 | C3 | 1.395821 |
| C3 | C5 | 1.381339 |
| C3 | H10 | 1.097319 |
| C4 | H11 | 1.095926 |
| C4 | C6 | 1.422297 |
| C5 | C7 | 1.459568 |
| C5 | H26 | 1.098355 |
| C6 | C7 | 1.503031 |
| C6 | N25 | 1.328307 |
| C7 | O12 | 1.222018 |
| C13 | N25 | 1.472589 |
| C13 | H16 | 1.108614 |
| C13 | H17 | 1.104310 |
| C13 | C15 | 1.518881 |
| C14 | H19 | 1.109894 |
| C14 | C18 | 1.518447 |
| C14 | N25 | 1.475114 |
| C14 | H20 | 1.098195 |
| C15 | H22 | 1.102487 |
| C15 | C18 | 1.519128 |
| C15 | H21 | 1.107144 |
| C18 | H23 | 1.102689 |
| C18 | H24 | 1.106988 |
Solvation input
| CPCM Dielectric | -0.05569290Eh |
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 | -3126.03496472 | Eh |
| Nuclear Repulsion | 1230.44730466 | Eh |
| Electronic Energy | -4356.48226938 | Eh |
| One Electron Energy | -6785.81138863 | Eh |
| Two Electron Energy | 2429.32911926 | Eh |
| Potential Energy | -6251.44817095 | Eh |
| Kinetic Energy | 3125.41320623 | Eh |
| Virial Ratio | 2.00019894 | |
| DLPNO-CCSD(T) CCSD Energy | -3128.54529052 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.6606775 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.25979 | -13.55537 | 1.70442 |
| y | 26.46209 | -21.59241 | 4.86968 |
| z | 0.97160 | -1.80304 | -0.83144 |
| μ [Debye] | 13.28321 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3126.03496472 | Eh |
| Final Single Point Energy | -3128.6606775 | |
| CPCM Dielectric | -0.0556929 | Eh |
| Nuclear Repulsion | 1230.44730466 | Eh |
| <S^2> | 1.496 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -3128.54529052 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.6606775 |
Report data
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