Title: | /SupportingStructures/Benchmark/dlpno_ccpVTZ Imine |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23232 |
Program: | Orca 4.0.1.2 - RELEASE |
Author: | Pérez-Soto, Raúl |
Formula: | C11H15N |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.402232 |
C1 | C2 | 1.397969 |
C1 | H7 | 1.086444 |
C2 | C3 | 1.397614 |
C2 | H23 | 1.086369 |
C3 | C4 | 1.405195 |
C3 | H8 | 1.087451 |
C4 | C10 | 1.475599 |
C4 | C5 | 1.407653 |
C5 | C6 | 1.393871 |
C5 | H9 | 1.085431 |
C6 | H22 | 1.086507 |
C10 | N12 | 1.277119 |
C10 | H11 | 1.101509 |
N12 | C13 | 1.457792 |
C13 | C14 | 1.534821 |
C13 | H18 | 1.103202 |
C13 | H17 | 1.098394 |
C14 | C19 | 1.533554 |
C14 | H15 | 1.098838 |
C14 | H16 | 1.098103 |
C19 | C24 | 1.531988 |
C19 | H20 | 1.098847 |
C19 | H21 | 1.098824 |
C24 | H25 | 1.097162 |
C24 | H27 | 1.097087 |
C24 | H26 | 1.096292 |
CPCM Dielectric | -0.01271896Eh |
Parameters: |
|
Epsilon | 8.9300 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 1.8500 |
H | 1.2000 |
N | 1.8900 |
Value | Units | |
---|---|---|
Total Energy | -479.90281541 | Eh |
Nuclear Repulsion | 617.97583347 | Eh |
Electronic Energy | -1097.87864888 | Eh |
One Electron Energy | -1874.55255076 | Eh |
Two Electron Energy | 776.67390188 | Eh |
Potential Energy | -958.89036094 | Eh |
Kinetic Energy | 478.98754553 | Eh |
Virial Ratio | 2.00191084 | |
DLPNO-CCSD(T) CCSD Energy | -481.96149743 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -482.05666677 | |
T1 diagnostic | 0.009864970 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 11.51677 | -12.16764 | -0.65088 |
y | 13.87690 | -13.60046 | 0.27645 |
z | 5.38116 | -5.07806 | 0.30310 |
μ [Debye] | 1.95559 |
Total Energy | -479.90281541 | Eh |
CPCM Dielectric | -0.01271896 | Eh |
Nuclear Repulsion | 617.97583347 | Eh |
DLPNO-CCSD(T) CCSD Energy | -481.96149743 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -482.05666677 |