GENERAL INFO

Title: C_6_R_1_6_R_1_6_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487243
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10
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
C1 C2 1.321506
C1 C13 1.449544
C1 C9 1.449532
C2 C3 1.321532
C3 C4 1.449452
C3 C8 1.449582
C4 C5 1.361247
C4 H14 1.082140
C5 C6 1.407679
C5 H15 1.081590
C6 C7 1.407653
C6 H16 1.084073
C7 H17 1.081595
C7 C8 1.361159
C8 H18 1.082052
C9 H19 1.082075
C9 C10 1.361126
C10 C11 1.407720
C10 H20 1.081581
C11 H21 1.084069
C11 C12 1.407578
C12 C13 1.361233
C12 H22 1.081579
C13 H23 1.082167

Total SCF energy

Value Units
Total Energy -499.52868122 Eh
Nuclear Repulsion 650.00202231 Eh
Electronic Energy -1149.53070353 Eh
One Electron Energy -1933.35121605 Eh
Two Electron Energy 783.82051252 Eh
Potential Energy -995.28629098 Eh
Kinetic Energy 495.75760976 Eh
Virial Ratio 2.00760668

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00209 -0.00174 0.00035
y -0.00938 0.00733 -0.00204
z 0.01148 -0.00896 0.00252
μ [Debye] 0.00831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.52868122 Eh
Dispersion correction -0.0146191 Eh
Final Single Point Energy -499.51471533 Eh
Nuclear Repulsion 650.00202231 Eh
Zero point vibrational energy 0.19129621 Eh
Total enthalpy -499.31223737 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01255445 Eh
Rotational entropy 0.01483206 Eh
Translational entropy 0.01959093 Eh
Final entropy 0.04697745 Eh
Final Gibbs free energy -499.35921482 Eh

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