GENERAL INFO

Title: 7_Py_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292151
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H18N3
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.446075
C1 H16 1.098715
C1 H14 1.089858
C1 H15 1.088921
N2 C13 1.448605
N2 C3 1.398961
C3 N7 1.562287
C3 N4 1.422501
C3 H17 1.102047
N4 C6 1.461193
N4 C5 1.457047
C5 H19 1.098084
C5 H20 1.089415
C5 H18 1.087622
C6 H22 1.096221
C6 H21 1.088092
C6 H23 1.084893
N7 C8 1.338666
N7 C12 1.337239
C8 C9 1.377190
C8 H24 1.080883
C9 C10 1.387089
C9 H25 1.080129
C10 C11 1.387023
C10 H26 1.081429
C11 C12 1.376495
C11 H27 1.080026
C12 H28 1.081213
C13 H29 1.098258
C13 H30 1.089344
C13 H31 1.087880

Total SCF energy

Value Units
Total Energy -554.72980421 Eh
Nuclear Repulsion 872.16433543 Eh
Electronic Energy -1426.89413964 Eh
One Electron Energy -2465.00786071 Eh
Two Electron Energy 1038.11372107 Eh
Potential Energy -1105.13735169 Eh
Kinetic Energy 550.40754748 Eh
Virial Ratio 2.00785283
Dispersion correction -0.020894568 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.81159 10.08383 1.27224
y -0.93325 1.32494 0.39169
z -1.34618 1.32703 -0.01915
μ [Debye] 3.38393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.72980421 Eh
Final Single Point Energy -554.68965235
Nuclear Repulsion 872.16433543 Eh
Zero point vibrational energy 0.27120439 Eh
Dispersion correction -0.020894568 Eh
Total enthalpy -554.40365817 Eh
Final Gibbs free energy -554.45706468 Eh

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