GENERAL INFO

Title: C_13_P_1_13_F_1_P_1_13_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486826
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6FN2
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 H6 1.008725
N1 H7 1.010714
N1 C2 1.306491
C2 N4 1.299296
C2 F3 1.294706
N4 C5 1.458488
N4 H8 1.011899
C5 H9 1.089330
C5 H11 1.089629
C5 H10 1.084485

Total SCF energy

Value Units
Total Energy -288.34893395 Eh
Nuclear Repulsion 191.87057817 Eh
Electronic Energy -480.21951212 Eh
One Electron Energy -764.52169084 Eh
Two Electron Energy 284.30217871 Eh
Potential Energy -574.75457060 Eh
Kinetic Energy 286.40563665 Eh
Virial Ratio 2.00678512

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.51859 5.97466 -0.54394
y 4.53566 -3.68124 0.85442
z 1.57811 -1.25636 0.32175
μ [Debye] 2.70128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -288.34893395 Eh
Dispersion correction -0.00394637 Eh
Final Single Point Energy -288.3305219 Eh
Nuclear Repulsion 191.87057817 Eh
Zero point vibrational energy 0.09521468 Eh
Total enthalpy -288.22866347 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00471577 Eh
Rotational entropy 0.01209507 Eh
Translational entropy 0.01850259 Eh
Final entropy 0.03531343 Eh
Final Gibbs free energy -288.2639769 Eh

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