GENERAL INFO

Title: C_17_R_1_17_R_1_17_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486883
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2
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 2

Bond distances

Atom1 Atom2 Distance
N1 C6 1.223528
N1 C2 1.679820
N1 H12 1.026343
C2 C5 1.508687
C2 C3 1.508458
C2 C4 1.505448
C3 H14 1.089998
C3 H13 1.092604
C3 H15 1.088972
C4 H17 1.090697
C4 H16 1.091686
C4 H18 1.091081
C5 H21 1.092734
C5 H19 1.089035
C5 H20 1.089878
C6 N7 1.223758
N7 H22 1.026314
N7 C8 1.676874
C8 C10 1.508969
C8 C9 1.505682
C8 C11 1.509154
C9 H24 1.091238
C9 H23 1.091517
C9 H25 1.090749
C10 H28 1.089943
C10 H26 1.088957
C10 H27 1.092565
C11 H29 1.089980
C11 H31 1.089164
C11 H30 1.092576

Total SCF energy

Value Units
Total Energy -462.82084852 Eh
Nuclear Repulsion 664.29363134 Eh
Electronic Energy -1127.11447986 Eh
One Electron Energy -1912.98373131 Eh
Two Electron Energy 785.86925145 Eh
Potential Energy -921.91929217 Eh
Kinetic Energy 459.09844365 Eh
Virial Ratio 2.00810808

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.21476 0.26742 0.05266
y -1.99833 2.45088 0.45255
z -4.05194 4.98811 0.93617
μ [Debye] 2.64639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -462.82084852 Eh
Dispersion correction -0.01769495 Eh
Final Single Point Energy -462.79670677 Eh
Nuclear Repulsion 664.29363134 Eh
Zero point vibrational energy 0.28756807 Eh
Total enthalpy -462.49322699 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02105502 Eh
Rotational entropy 0.01462201 Eh
Translational entropy 0.01950351 Eh
Final entropy 0.05518055 Eh
Final Gibbs free energy -462.54840754 Eh

Report data Creative Commons License
This HTML file Creative Commons License