GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpVQZ TS2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23221 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H17NO |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.398032 |
| C1 | C2 | 1.394407 |
| C1 | H22 | 1.085714 |
| C2 | C3 | 1.408399 |
| C2 | H7 | 1.086607 |
| C3 | C16 | 1.450900 |
| C3 | C4 | 1.410201 |
| C4 | C5 | 1.390818 |
| C4 | H8 | 1.085167 |
| C5 | C6 | 1.402705 |
| C5 | H23 | 1.085818 |
| C6 | H9 | 1.086243 |
| N10 | C11 | 1.468277 |
| N10 | C16 | 1.291474 |
| N10 | H14 | 1.018661 |
| C11 | C19 | 1.528657 |
| C11 | H13 | 1.097000 |
| C11 | H12 | 1.093717 |
| H15 | O18 | 0.968999 |
| C16 | H17 | 1.088024 |
| C19 | C24 | 1.532614 |
| C19 | H21 | 1.099255 |
| C19 | H20 | 1.095785 |
| C24 | C27 | 1.532261 |
| C24 | H25 | 1.099288 |
| C24 | H26 | 1.098638 |
| C27 | H29 | 1.097006 |
| C27 | H30 | 1.096581 |
| C27 | H28 | 1.096032 |
Solvation input
| CPCM Dielectric | -0.04820665Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.1140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -555.92606936 | Eh |
| Nuclear Repulsion | 746.21707929 | Eh |
| Electronic Energy | -1302.14314866 | Eh |
| One Electron Energy | -2235.24991786 | Eh |
| Two Electron Energy | 933.10676920 | Eh |
| Potential Energy | -1110.94331259 | Eh |
| Kinetic Energy | 555.01724323 | Eh |
| Virial Ratio | 2.00163747 | |
| DLPNO-CCSD(T) CCSD Energy | -558.38023012 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.49252539 | |
| T1 diagnostic | 0.011587202 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.95456 | 19.48987 | 0.53530 |
| y | -2.27053 | 3.99786 | 1.72732 |
| z | 1.63070 | -4.80160 | -3.17090 |
| μ [Debye] | 9.27836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -555.92606936 | Eh |
| Final Single Point Energy | -558.49252539 | |
| CPCM Dielectric | -0.04820665 | Eh |
| Nuclear Repulsion | 746.21707929 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -558.38023012 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.49252539 |
Report data
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