| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 3 H 4 O 1 |
| Calculation type: |
Geometry optimization |
| Method: |
DFT ( TPSS ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| O1 |
C4 |
1.218689 |
| C2 |
C3 |
1.339023 |
| C2 |
H8 |
1.089111 |
| C2 |
H7 |
1.085766 |
| C3 |
C4 |
1.472496 |
| C3 |
H6 |
1.087992 |
| C4 |
H5 |
1.115222 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-192.01889364 |
Eh |
| Nuclear Repulsion |
102.49688944 |
Eh |
| Electronic Energy |
-294.51578308 |
Eh |
| One Electron Energy |
-462.27366492 |
Eh |
| Two Electron Energy |
167.75788184 |
Eh |
| Potential Energy |
-383.24142808 |
Eh |
| Kinetic Energy |
191.22253444 |
Eh |
| Virial Ratio |
2.00416457 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
4.46951 |
-3.20068 |
1.26883 |
| y |
0.73557 |
-0.51709 |
0.21849 |
| z |
0.00056 |
-0.00078 |
-0.00022 |
| μ [Debye] |
|
|
3.27258 |
Final results
|
|
|
| Total Energy |
-192.01889364 |
Eh |
| Nuclear Repulsion |
102.49688944 |
Eh |
Report data 
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