Title: | ACN |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216811 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Haack, Alexander |
Formula: | C2H3N |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C3 | 1.456037 |
C1 | N2 | 1.146548 |
C3 | H6 | 1.088588 |
C3 | H4 | 1.088586 |
C3 | H5 | 1.088585 |
Value | Units | |
---|---|---|
Total Energy | -132.76017161 | Eh |
Nuclear Repulsion | 57.73747482 | Eh |
Electronic Energy | -190.49764643 | Eh |
One Electron Energy | -292.17092830 | Eh |
Two Electron Energy | 101.67328187 | Eh |
Potential Energy | -264.88677165 | Eh |
Kinetic Energy | 132.12660004 | Eh |
Virial Ratio | 2.00479519 | |
Dispersion correction | -0.000406522 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.65933 | 3.07017 | -1.58917 |
y | 0.00000 | -0.00003 | -0.00003 |
z | 0.00000 | 0.00001 | 0.00001 |
μ [Debye] | 4.03934 |
Total Energy | -132.76017161 | Eh |
Nuclear Repulsion | 57.73747482 | Eh |
Zero point vibrational energy | 0.0457271 | Eh |
Dispersion correction | -0.000406522 | Eh |