GENERAL INFO

Title: constrA9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484723
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12N
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 1.394409
C1 C27 1.441616
C1 C2 1.393485
C2 C3 1.385029
C2 H7 1.083021
C3 C4 1.391918
C3 H8 1.084640
C4 C11 1.525168
C4 C5 1.391989
C5 C6 1.385685
C5 H9 1.085394
C6 H10 1.083008
C11 H12 1.088599
C11 C26 1.472537
C11 H13 1.095281
H14 C26 1.089553
C15 C17 1.426413
C15 C26 1.383383
C15 C16 1.426566
C16 C18 1.373220
C16 H19 1.084755
C17 H21 1.082351
C17 C20 1.370448
C18 C22 1.397051
C18 H23 1.082688
C20 H24 1.082822
C20 C22 1.402244
C22 H25 1.085249
C27 N28 1.148909

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -633.70284940589056 Eh
Nuclear Repulsion 900.70014727638181 Eh
Electronic Energy -1534.40301081763414 Eh
One Electron Energy -2623.88565123340823 Eh
Two Electron Energy 1089.48264041577409 Eh
Potential Energy -1264.44971566822142 Eh
Kinetic Energy 630.74686626233074 Eh
Virial Ratio 2.00468648090331

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.297293330 -2.281075145 1.016218185
y 12.555933796 -7.243154441 5.312779355
z 0.563637117 -0.715642353 -0.152005236
μ [Debye] 13.754258137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.70284941 Eh
Dispersion correction -0.06656034 Eh
Final Single Point Energy -633.77023461 Eh
Nuclear Repulsion 900.70014728 Eh

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