Title: | butenone |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315295 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C4H6O |
Calculation type: | Single point |
Method: | DFT ( DSD-BLYP ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.206119 |
C2 | C3 | 1.506980 |
C2 | C4 | 1.489954 |
C3 | H6 | 1.092261 |
C3 | H7 | 1.092240 |
C3 | H8 | 1.087000 |
C4 | C5 | 1.328097 |
C4 | H9 | 1.084716 |
C5 | H11 | 1.082062 |
C5 | H10 | 1.081058 |
Value | Units | |
---|---|---|
Total Energy | -230.60514076 | Eh |
Nuclear Repulsion | 160.76705350 | Eh |
Electronic Energy | -391.37219426 | Eh |
One Electron Energy | -630.44164299 | Eh |
Two Electron Energy | 239.06944873 | Eh |
Potential Energy | -460.59182559 | Eh |
Kinetic Energy | 229.98668483 | Eh |
Virial Ratio | 2.00268909 | |
MP2 Energy | -231.06948521 | Eh |
Dispersion correction | -0.004651696 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.72777 | 0.80887 | 0.08111 |
y | 3.80932 | -2.68991 | 1.11940 |
z | 0.93618 | -0.56189 | 0.37429 |
μ [Debye] | 3.00721 |
Total Energy | -230.60514076 | Eh |
Final Single Point Energy | -231.0741369 | |
Nuclear Repulsion | 160.7670535 | Eh |
MP2 Energy | -231.06948521 | Eh |
Dispersion correction | -0.004651696 | Eh |