GENERAL INFO

Title: SP_A9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484575
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12N
Calculation type: Single point
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 C27 1.441423
C1 C6 1.394111
C1 C2 1.394631
C2 C3 1.384889
C2 H7 1.083022
C3 H8 1.084779
C3 C4 1.392811
C4 C5 1.392697
C4 C11 1.532820
C5 C6 1.384703
C5 H9 1.085029
C6 H10 1.082948
C11 C26 1.470931
C11 H12 1.087118
C11 H13 1.091627
H14 C26 1.088967
C15 C17 1.424043
C15 C26 1.387774
C15 C16 1.423767
C16 C18 1.374438
C16 H19 1.084765
C17 H21 1.082508
C17 C20 1.371225
C18 C22 1.396064
C18 H23 1.082710
C20 H24 1.082874
C20 C22 1.401709
C22 H25 1.085127
C27 N28 1.148892

Total SCF energy

Value Units
Total Energy -633.72444686777271 Eh
Nuclear Repulsion 915.01176990537181 Eh
Electronic Energy -1548.73621583691101 Eh
One Electron Energy -2652.32894773952148 Eh
Two Electron Energy 1103.59273190261047 Eh
Potential Energy -1264.66756982218021 Eh
Kinetic Energy 630.94312295440750 Eh
Virial Ratio 2.00440820069540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.392892155 -2.376115749 1.016776406
y 11.918293399 -7.192663406 4.725629993
z -0.548237277 0.023040541 -0.525196735
μ [Debye] 12.358797114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.72444687 Eh
Dispersion correction -0.06728046 Eh
Final Single Point Energy -633.79172732 Eh
Nuclear Repulsion 915.01176991 Eh

Report data Creative Commons License
This HTML file Creative Commons License