GENERAL INFO

Title: constrA8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484722
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H13
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.397338
C1 C27 1.435875
C1 C2 1.396951
C2 C3 1.384162
C2 H7 1.083029
C3 C4 1.392158
C3 H8 1.084962
C4 C5 1.392300
C4 C11 1.524558
C5 C6 1.385250
C5 H9 1.085816
C6 H10 1.083024
C11 H12 1.088868
C11 H13 1.095000
C11 C26 1.469036
H14 C26 1.089487
C15 C17 1.424590
C15 C26 1.386317
C15 C16 1.424593
C16 C18 1.373923
C16 H19 1.084721
C17 H21 1.082315
C17 C20 1.371361
C18 C22 1.396547
C18 H23 1.082704
C20 H24 1.082838
C20 C22 1.401341
C22 H25 1.085161
C27 C28 1.198137
C28 H29 1.066838

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -617.61014233487288 Eh
Nuclear Repulsion 899.20314240026903 Eh
Electronic Energy -1516.81331721859988 Eh
One Electron Energy -2599.31697010375592 Eh
Two Electron Energy 1082.50365288515604 Eh
Potential Energy -1232.24779916259695 Eh
Kinetic Energy 614.63765682772407 Eh
Virial Ratio 2.00483615911607

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.446087300 -1.196004293 0.250083007
y 6.024832665 -2.529861926 3.494970740
z 0.038407286 -0.403953568 -0.365546282
μ [Debye] 8.954558491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.61014233 Eh
Dispersion correction -0.06792119 Eh
Final Single Point Energy -617.67901319 Eh
Nuclear Repulsion 899.2031424 Eh

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