GENERAL INFO

Title: constrA7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484721
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15
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 C2 1.396470
C1 C27 1.475864
C1 C6 1.398246
C2 C3 1.384979
C2 H7 1.084570
C3 C4 1.391075
C3 H8 1.085183
C4 C11 1.524274
C4 C5 1.393475
C5 H9 1.086104
C5 C6 1.384237
C6 H10 1.083176
C11 H12 1.089040
C11 C26 1.467491
C11 H13 1.094789
H14 C26 1.089435
C15 C16 1.423764
C15 C17 1.423800
C15 C26 1.387703
C16 H19 1.084707
C16 C18 1.374238
C17 H21 1.082303
C17 C20 1.371757
C18 C22 1.396325
C18 H23 1.082710
C20 H24 1.082848
C20 C22 1.400998
C22 H25 1.085126
C27 C28 1.328290
C27 H29 1.086639
C28 H31 1.084684
C28 H30 1.083271

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -618.87329762040827 Eh
Nuclear Repulsion 930.19690026453236 Eh
Electronic Energy -1549.07020620783510 Eh
One Electron Energy -2662.62729741429075 Eh
Two Electron Energy 1113.55709120645565 Eh
Potential Energy -1234.73588731494669 Eh
Kinetic Energy 615.86258969453843 Eh
Virial Ratio 2.00488860336096

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.021304383 1.186375175 0.165070791
y -2.631067046 5.846499320 3.215432274
z 0.695034017 -1.029020054 -0.333986036
μ [Debye] 8.227655150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -618.87329762 Eh
Dispersion correction -0.07094357 Eh
Final Single Point Energy -618.94515798 Eh
Nuclear Repulsion 930.19690026 Eh

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