GENERAL INFO

Title: Me4N_ACN_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216798
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C8H18N3
Calculation type: Geometry optimization
Method: ( Grid 0.1 )

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 C14 1.493376
N1 C10 1.493374
N1 C6 1.489707
N1 C2 1.489706
C2 H4 1.087502
C2 H5 1.087501
C2 H3 1.087033
C6 H8 1.087502
C6 H7 1.087502
C6 H9 1.087032
C10 H13 1.087613
C10 H11 1.086971
C10 H12 1.086969
C14 H15 1.087612
C14 H16 1.086981
C14 H17 1.086980
N18 C19 1.146510
C19 C20 1.453628
C20 H21 1.088581
C20 H23 1.088561
C20 H22 1.088561
N24 C25 1.146509
C25 C26 1.453631
C26 H27 1.088576
C26 H28 1.088563
C26 H29 1.088557

Total SCF energy

Value Units
Total Energy -479.75315407 Eh
Nuclear Repulsion 564.15927693 Eh
Electronic Energy -1043.91243100 Eh
One Electron Energy -1752.94453635 Eh
Two Electron Energy 709.03210534 Eh
Potential Energy -956.80671200 Eh
Kinetic Energy 477.05355793 Eh
Virial Ratio 2.00565890
Dispersion correction -0.008949777 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00110 -0.00078 0.00032
y 3.82563 -3.72498 0.10064
z 0.00309 -0.00208 0.00101
μ [Debye] 0.25583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.75315407 Eh
Nuclear Repulsion 564.15927693 Eh
Zero point vibrational energy 0.25844841 Eh
Dispersion correction -0.008949777 Eh

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