GENERAL INFO
| Title: | /PaperStructures/Solvation/dlpno/solution TS2WW |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23347 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H21NO3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.461618 |
| C1 | C2 | 1.399537 |
| C1 | C6 | 1.398318 |
| C2 | C3 | 1.386101 |
| C2 | H8 | 1.080863 |
| C3 | C4 | 1.393557 |
| C3 | H32 | 1.081728 |
| C4 | C5 | 1.390866 |
| C4 | H10 | 1.081965 |
| C5 | C6 | 1.388321 |
| C5 | H31 | 1.081654 |
| C6 | H9 | 1.082392 |
| C7 | N11 | 1.296921 |
| C7 | H20 | 1.078501 |
| N11 | C12 | 1.460872 |
| N11 | H13 | 1.026801 |
| C12 | C14 | 1.523016 |
| C12 | H16 | 1.092807 |
| C12 | H15 | 1.089771 |
| C14 | C28 | 1.527918 |
| C14 | H18 | 1.093626 |
| C14 | H17 | 1.093259 |
| O19 | H23 | 1.190146 |
| O19 | H21 | 0.962884 |
| O22 | H23 | 1.239911 |
| O22 | H24 | 0.961652 |
| O25 | H26 | 1.022817 |
| O25 | H27 | 0.962011 |
| C28 | C33 | 1.526536 |
| C28 | H30 | 1.094132 |
| C28 | H29 | 1.093967 |
| C33 | H35 | 1.092576 |
| C33 | H36 | 1.092493 |
| C33 | H34 | 1.091573 |
Solvation input
| CPCM Dielectric | -0.02722536Eh |
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 | -708.04932270 | Eh |
| Nuclear Repulsion | 1032.99389518 | Eh |
| Electronic Energy | -1741.04321788 | Eh |
| One Electron Energy | -3018.50126521 | Eh |
| Two Electron Energy | 1277.45804733 | Eh |
| Potential Energy | -1415.23779289 | Eh |
| Kinetic Energy | 707.18847020 | Eh |
| Virial Ratio | 2.00121729 | |
| DLPNO-CCSD(T) CCSD Energy | -710.93916243 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -711.06014852 | |
| T1 diagnostic | 0.010980117 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.72832 | 16.39234 | 0.66402 |
| y | -4.73605 | 2.63643 | -2.09961 |
| z | -9.68656 | 10.76772 | 1.08117 |
| μ [Debye] | 6.23555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -708.0493227 | Eh |
| Final Single Point Energy | -711.06014852 | |
| CPCM Dielectric | -0.02722536 | Eh |
| Nuclear Repulsion | 1032.99389518 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -710.93916243 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -711.06014852 |
Report data
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