GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2W |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23230 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H19NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.455072 |
| C1 | C6 | 1.408246 |
| C1 | C2 | 1.407348 |
| C2 | C3 | 1.394073 |
| C2 | H8 | 1.086522 |
| C3 | C4 | 1.398502 |
| C3 | H29 | 1.085854 |
| C4 | C5 | 1.401641 |
| C4 | H10 | 1.086281 |
| C5 | C6 | 1.392320 |
| C5 | H28 | 1.085917 |
| C6 | H9 | 1.083983 |
| C7 | N11 | 1.298249 |
| C7 | H20 | 1.086961 |
| N11 | C12 | 1.463623 |
| N11 | H13 | 1.033815 |
| C12 | C14 | 1.529718 |
| C12 | H16 | 1.097079 |
| C12 | H15 | 1.093596 |
| C14 | C25 | 1.533223 |
| C14 | H17 | 1.098346 |
| C14 | H18 | 1.097860 |
| O19 | H23 | 1.339596 |
| O19 | H21 | 0.967740 |
| O22 | H23 | 1.126597 |
| O22 | H24 | 0.966047 |
| C25 | C30 | 1.531570 |
| C25 | H27 | 1.098629 |
| C25 | H26 | 1.098574 |
| C30 | H32 | 1.096852 |
| C30 | H33 | 1.096842 |
| C30 | H31 | 1.095845 |
Solvation input
| CPCM Dielectric | -0.03612752Eh |
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 | -631.97010371 | Eh |
| Nuclear Repulsion | 882.43468402 | Eh |
| Electronic Energy | -1514.40478772 | Eh |
| One Electron Energy | -2612.64371028 | Eh |
| Two Electron Energy | 1098.23892255 | Eh |
| Potential Energy | -1262.84818758 | Eh |
| Kinetic Energy | 630.87808388 | Eh |
| Virial Ratio | 2.00173095 | |
| DLPNO-CCSD(T) CCSD Energy | -634.58277142 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -634.69540827 | |
| T1 diagnostic | 0.011409927 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.95232 | 19.06680 | -0.88553 |
| y | -1.98271 | 0.76458 | -1.21813 |
| z | 5.31401 | -2.50793 | 2.80607 |
| μ [Debye] | 8.09476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -631.97010371 | Eh |
| Final Single Point Energy | -634.69540827 | |
| CPCM Dielectric | -0.03612752 | Eh |
| Nuclear Repulsion | 882.43468402 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -634.58277142 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -634.69540827 |
Report data
This HTML file
