GENERAL INFO

Title: C_24_P_1_24_F_1_P_1_24_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486970
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H12FN2
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
N1 C8 1.308901
N1 H17 1.013031
N1 C2 1.434970
C2 C7 1.387576
C2 C3 1.388034
C3 H18 1.082656
C3 C4 1.386324
C4 C5 1.387770
C4 H19 1.081028
C5 C6 1.387918
C5 H20 1.081324
C6 H21 1.081004
C6 C7 1.386158
C7 H22 1.082586
C8 F9 1.294032
C8 N10 1.303526
N10 C11 1.438859
N10 H23 1.014514
C11 C12 1.385492
C11 C16 1.385314
C12 C13 1.385902
C12 H24 1.082321
C13 C14 1.387426
C13 H25 1.081013
C14 C15 1.387198
C14 H26 1.081248
C15 H27 1.080997
C15 C16 1.386013
C16 H28 1.082320

Total SCF energy

Value Units
Total Energy -710.21784703 Eh
Nuclear Repulsion 1005.81176722 Eh
Electronic Energy -1716.02961425 Eh
One Electron Energy -2943.78124967 Eh
Two Electron Energy 1227.75163542 Eh
Potential Energy -1415.20886971 Eh
Kinetic Energy 704.99102269 Eh
Virial Ratio 2.00741403

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.13352 1.39339 -0.74013
y 7.10708 -7.37161 -0.26453
z -1.30114 1.35189 0.05075
μ [Debye] 2.00198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -710.21784703 Eh
Dispersion correction -0.01850046 Eh
Final Single Point Energy -710.19010252 Eh
Nuclear Repulsion 1005.81176722 Eh
Zero point vibrational energy 0.23304227 Eh
Total enthalpy -709.94329208 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01760183 Eh
Rotational entropy 0.01554809 Eh
Translational entropy 0.019957 Eh
Final entropy 0.05310693 Eh
Final Gibbs free energy -709.996399 Eh

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