GENERAL INFO

Title: Se_30_P_1_30_F_P_1_30_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488041
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.010285
N1 H11 1.010673
N1 Se2 1.796738
Se2 N5 1.828761
Se2 F4 1.810311
Se2 F3 1.817944
N5 C10 1.397650
N5 C6 1.400742
C6 C7 1.329004
C6 H13 1.080202
C7 H14 1.081809
C7 C8 1.497945
C8 H16 1.096205
C8 C9 1.498762
C8 H15 1.097537
C9 C10 1.329465
C9 H17 1.081880
C10 H18 1.079173

Total SCF energy

Value Units
Total Energy -2903.89536286 Eh
Nuclear Repulsion 941.81533030 Eh
Electronic Energy -3845.71069316 Eh
One Electron Energy -5907.37025640 Eh
Two Electron Energy 2061.65956324 Eh
Potential Energy -5802.54567370 Eh
Kinetic Energy 2898.65031085 Eh
Virial Ratio 2.00180948

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.20148 -23.68215 -0.48066
y -8.64584 8.55720 -0.08864
z -5.31377 5.14111 -0.17266
μ [Debye] 1.31758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2903.89536286 Eh
Dispersion correction -0.01071519 Eh
Final Single Point Energy -2903.85706745 Eh
Nuclear Repulsion 941.8153303 Eh
Zero point vibrational energy 0.13712884 Eh
Total enthalpy -2903.70863989 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01265522 Eh
Rotational entropy 0.01439155 Eh
Translational entropy 0.01994271 Eh
Final entropy 0.04698948 Eh
Final Gibbs free energy -2903.75562937 Eh

Report data Creative Commons License
This HTML file Creative Commons License