Title: | 2-ethylquinoline_H2O_1_ACN_1_a_OptFreq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280449 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C13H17N2O |
Calculation type: | Geometry optimization |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.414877 |
C1 | C2 | 1.368949 |
C1 | H17 | 1.083204 |
C2 | C3 | 1.408048 |
C2 | H7 | 1.083054 |
C3 | C4 | 1.407070 |
C3 | N15 | 1.371502 |
C4 | C5 | 1.417054 |
C4 | C8 | 1.412390 |
C5 | C6 | 1.365697 |
C5 | H9 | 1.083523 |
C6 | H10 | 1.082614 |
C8 | C11 | 1.370899 |
C8 | H13 | 1.084578 |
C11 | C12 | 1.403009 |
C11 | H14 | 1.079473 |
C12 | C18 | 1.504543 |
C12 | N15 | 1.328501 |
N15 | H16 | 1.038227 |
C18 | C21 | 1.523615 |
C18 | H20 | 1.094111 |
C18 | H19 | 1.093938 |
C21 | H24 | 1.091441 |
C21 | H23 | 1.091382 |
C21 | H22 | 1.089578 |
O25 | H27 | 0.977608 |
O25 | H26 | 0.958870 |
N28 | C29 | 1.146238 |
C29 | C30 | 1.458965 |
C30 | H31 | 1.089846 |
C30 | H33 | 1.089805 |
C30 | H32 | 1.089786 |
Value | Units | |
---|---|---|
Total Energy | -690.67188159 | Eh |
Nuclear Repulsion | 986.27700218 | Eh |
Electronic Energy | -1676.94888377 | Eh |
One Electron Energy | -2875.26165500 | Eh |
Two Electron Energy | 1198.31277123 | Eh |
Potential Energy | -1378.13448268 | Eh |
Kinetic Energy | 687.46260109 | Eh |
Virial Ratio | 2.00466830 | |
Dispersion correction | -0.062292522 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.34915 | 8.95958 | -0.38957 |
y | 8.50952 | -7.43938 | 1.07014 |
z | 0.36191 | -0.02051 | 0.34140 |
μ [Debye] | 3.02198 |
Total Energy | -690.67188159 | Eh |
Nuclear Repulsion | 986.27700218 | Eh |
Zero point vibrational energy | 0.27931595 | Eh |
Dispersion correction | -0.062292522 | Eh |