| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 10 H 13 O 4 S 1 |
| Calculation type: |
Geometry optimization |
| Method: |
DFT ( BP86 D3 ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| C1 |
C6 |
1.447348 |
| C1 |
C2 |
1.385452 |
| C1 |
H7 |
1.103039 |
| C2 |
C3 |
1.431671 |
| C2 |
H8 |
1.106069 |
| C3 |
C4 |
1.432685 |
| C3 |
C18 |
1.432487 |
| C4 |
C5 |
1.383595 |
| C4 |
H9 |
1.104224 |
| C5 |
C6 |
1.451114 |
| C5 |
H10 |
1.103321 |
| C6 |
O11 |
1.287534 |
| O12 |
H14 |
1.012545 |
| O12 |
H13 |
0.981442 |
| O15 |
H16 |
1.012595 |
| O15 |
H17 |
0.981278 |
| C18 |
C20 |
1.383171 |
| C18 |
H19 |
1.107077 |
| C20 |
C22 |
1.445369 |
| C20 |
H21 |
1.104050 |
| C22 |
S24 |
1.863173 |
| C22 |
O23 |
1.230385 |
| S24 |
C25 |
1.815855 |
| C25 |
H26 |
1.116560 |
| C25 |
H28 |
1.111614 |
| C25 |
H27 |
1.111236 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-1087.44815273 |
Eh |
| Nuclear Repulsion |
979.43007110 |
Eh |
| Electronic Energy |
-2066.87822383 |
Eh |
| One Electron Energy |
-3450.14342699 |
Eh |
| Two Electron Energy |
1383.26520316 |
Eh |
| Potential Energy |
-2167.12479297 |
Eh |
| Kinetic Energy |
1079.67664024 |
Eh |
| Virial Ratio |
2.00719800 |
|
| Dispersion correction |
-0.046480252 |
Eh |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-3.88982 |
7.26635 |
3.37653 |
| y |
-1.17859 |
1.76210 |
0.58351 |
| z |
1.81014 |
-0.98674 |
0.82340 |
| μ [Debye] |
|
|
8.95761 |
Final results
|
|
|
| Total Energy |
-1087.44815273 |
Eh |
| Nuclear Repulsion |
979.4300711 |
Eh |
| Dispersion correction |
-0.046480252 |
Eh |
Report data 
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