GENERAL INFO

Title: DBUH+_mecn_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305229
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H17N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.465405
N1 C11 1.463550
N1 C7 1.316075
C2 C3 1.524134
C2 H12 1.092663
C2 H13 1.087710
C3 C4 1.522749
C3 H14 1.093807
C3 H15 1.091934
C4 C5 1.521669
C4 H17 1.094681
C4 H16 1.091845
C5 C6 1.533829
C5 H19 1.093368
C5 H18 1.090890
C6 C7 1.495714
C6 H20 1.092797
C6 H21 1.089832
C7 N8 1.316323
N8 C9 1.451846
N8 H22 1.008311
C9 C10 1.513076
C9 H24 1.091929
C9 H23 1.088245
C10 C11 1.513938
C10 H26 1.091551
C10 H25 1.088863
C11 H28 1.092907
C11 H27 1.088723

Solvation input

CPCM Dielectric -0.07771598Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -461.62180433 Eh
Nuclear Repulsion 682.26350925 Eh
Electronic Energy -1143.88531358 Eh
One Electron Energy -1962.19743640 Eh
Two Electron Energy 818.31212283 Eh
Potential Energy -919.49455546 Eh
Kinetic Energy 457.87275113 Eh
Virial Ratio 2.00818798
Dispersion correction -0.017546448 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.47929 -3.53604 -1.05675
y -1.16298 1.72590 0.56292
z -1.26715 1.55945 0.29230
μ [Debye] 3.13274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.62180433 Eh
Final Single Point Energy -461.5844244
CPCM Dielectric -0.07771598 Eh
Nuclear Repulsion 682.26350925 Eh
Dispersion correction -0.017546448 Eh

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