Title: | /Alkenes/DFT Isopropylene |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197847 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C3H6 |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.495768 |
C1 | C3 | 1.323760 |
C1 | H2 | 1.087200 |
C3 | H5 | 1.084792 |
C3 | H4 | 1.082630 |
C6 | H8 | 1.092541 |
C6 | H7 | 1.092541 |
C6 | H9 | 1.090290 |
Value | Units | |
---|---|---|
Total Energy | -117.91574454 | Eh |
Nuclear Repulsion | 70.99935350 | Eh |
Electronic Energy | -188.91509804 | Eh |
One Electron Energy | -297.44972639 | Eh |
Two Electron Energy | 108.53462835 | Eh |
Potential Energy | -235.20974927 | Eh |
Kinetic Energy | 117.29400473 | Eh |
Virial Ratio | 2.00530070 | |
Dispersion correction | -0.000953924 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -1.15791 | 0.99860 | -0.15931 |
y | 0.45491 | -0.48321 | -0.02831 |
z | -0.00000 | 0.00000 | 0.00000 |
μ [Debye] | 0.41127 |
Total Energy | -117.91574454 | Eh |
Nuclear Repulsion | 70.9993535 | Eh |
Zero point vibrational energy | 0.08026901 | Eh |
Dispersion correction | -0.000953924 | Eh |