| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 6 H 5 F 1 O 1 |
| Calculation type: |
Geometry optimization |
| Method: |
DFT ( BP86 ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| C1 |
C6 |
1.402630 |
| C1 |
C2 |
1.399969 |
| C1 |
F11 |
1.352288 |
| C2 |
C3 |
1.404804 |
| C2 |
H7 |
1.099833 |
| C3 |
C4 |
1.410630 |
| C3 |
H8 |
1.103451 |
| C4 |
C5 |
1.411594 |
| C4 |
O12 |
1.366222 |
| C5 |
C6 |
1.401212 |
| C5 |
H9 |
1.099856 |
| C6 |
H10 |
1.100278 |
| O12 |
H13 |
0.975375 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-406.40738660 |
Eh |
| Nuclear Repulsion |
339.98291719 |
Eh |
| Electronic Energy |
-746.39030379 |
Eh |
| One Electron Energy |
-1228.16589936 |
Eh |
| Two Electron Energy |
481.77559557 |
Eh |
| Potential Energy |
-808.88708772 |
Eh |
| Kinetic Energy |
402.47970112 |
Eh |
| Virial Ratio |
2.00975872 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
3.48724 |
-2.73052 |
0.75672 |
| y |
4.50131 |
-4.20537 |
0.29593 |
| z |
-0.28886 |
0.24659 |
-0.04226 |
| μ [Debye] |
|
|
2.06808 |
Quadrupole moment
|
NUC |
ELEC |
TOTAL |
| xx |
309.71894 |
-336.59758 |
-26.87864 |
| yy |
532.88655 |
-568.46250 |
-35.57595 |
| zz |
1.56654 |
-37.10241 |
-35.53587 |
| xy |
194.61613 |
-194.83123 |
-0.21510 |
| xz |
-18.36476 |
18.01215 |
-0.35261 |
| yz |
-25.54123 |
25.52800 |
-0.01323 |
|
|
| 1/3 trace |
-32.663487 |
| Anisotropy |
8.706811 |
Final results
|
|
|
| Total Energy |
-406.4073866 |
Eh |
| Nuclear Repulsion |
339.98291719 |
Eh |
Report data 
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