GENERAL INFO

Title: SP_A18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484561
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H18N
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 C2 1.441769
C1 N27 1.322171
C1 C6 1.441595
C2 C3 1.348385
C2 H7 1.079692
C3 C4 1.442399
C3 H8 1.085675
C4 C26 1.581494
C4 C11 1.551497
C4 C5 1.442832
C5 H9 1.084346
C5 C6 1.347976
C6 H10 1.079701
C11 H13 1.082012
C11 H12 1.081948
C11 C26 1.458020
H14 C26 1.084620
C15 C26 1.492048
C15 C17 1.390533
C15 C16 1.394609
C16 H19 1.085770
C16 C18 1.385560
C17 H21 1.084326
C17 C20 1.390782
C18 C22 1.391601
C18 H23 1.083925
C20 C22 1.387211
C20 H24 1.083880
C22 H25 1.083841
N27 C29 1.468677
N27 C28 1.468756
C28 H31 1.091114
C28 H32 1.091393
C28 H30 1.085861
C29 H34 1.091171
C29 H35 1.091374
C29 H33 1.085825

Total SCF energy

Value Units
Total Energy -675.53860912429502 Eh
Nuclear Repulsion 1125.88254545593213 Eh
Electronic Energy -1801.42115120970288 Eh
One Electron Energy -3128.21900853458283 Eh
Two Electron Energy 1326.79785732487994 Eh
Potential Energy -1347.93875657340868 Eh
Kinetic Energy 672.40014744911366 Eh
Virial Ratio 2.00466755054574

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.496205211 2.584923495 0.088718284
y -10.677595505 7.885626516 -2.791968989
z 0.170652214 -0.085870546 0.084781668
μ [Debye] 7.103472652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -675.53860912 Eh
Dispersion correction -0.07852558 Eh
Final Single Point Energy -675.61713471 Eh
Nuclear Repulsion 1125.88254546 Eh

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