GENERAL INFO

Title: DIPEA_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292199
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C8H19N
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.531933
C1 H10 1.092166
C1 H12 1.091453
C1 H11 1.091271
C2 C3 1.526324
C2 N4 1.458087
C2 H13 1.093915
C3 H14 1.091657
C3 H15 1.090999
C3 H16 1.090470
N4 C5 1.460462
N4 C8 1.451029
C5 C7 1.533582
C5 C6 1.527136
C5 H17 1.092996
C6 H19 1.092357
C6 H20 1.091300
C6 H18 1.090336
C7 H21 1.091841
C7 H23 1.091495
C7 H22 1.088947
C8 C9 1.523383
C8 H24 1.100744
C8 H25 1.091375
C9 H28 1.090958
C9 H26 1.090798
C9 H27 1.090631

Solvation input

CPCM Dielectric -0.00397801Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -370.26423409 Eh
Nuclear Repulsion 520.00528247 Eh
Electronic Energy -890.26951656 Eh
One Electron Energy -1530.34275628 Eh
Two Electron Energy 640.07323972 Eh
Potential Energy -737.42474340 Eh
Kinetic Energy 367.16050931 Eh
Virial Ratio 2.00845332
Dispersion correction -0.016015134 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.07140 0.16543 0.09403
y -0.43121 0.32778 -0.10343
z -0.93286 0.63125 -0.30161
μ [Debye] 0.84496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -370.26423409 Eh
Final Single Point Energy -370.23661358
CPCM Dielectric -0.00397801 Eh
Nuclear Repulsion 520.00528247 Eh
Zero point vibrational energy 0.26869188 Eh
Dispersion correction -0.016015134 Eh
Total enthalpy -369.95518565 Eh
Final Gibbs free energy -370.00363197 Eh

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