GENERAL INFO

Title: Se_15_P_1_15_F_1_P_1_15_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487834
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Se
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
C1 H10 1.088374
C1 H9 1.088469
C1 N2 1.472060
C1 H8 1.086843
N2 H11 1.015694
N2 Se3 1.740515
Se3 F4 1.737741
Se3 N5 1.741891
N5 C6 1.461258
N5 C7 1.469461
C6 H12 1.088181
C6 H13 1.091327
C6 H14 1.088045
C7 H16 1.090362
C7 H17 1.090996
C7 H15 1.087935

Total SCF energy

Value Units
Total Energy -2729.15885687 Eh
Nuclear Repulsion 643.92311135 Eh
Electronic Energy -3373.08196822 Eh
One Electron Energy -5054.94197514 Eh
Two Electron Energy 1681.86000691 Eh
Potential Energy -5454.18717297 Eh
Kinetic Energy 2725.02831610 Eh
Virial Ratio 2.00151578

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.38207 5.36124 -0.02083
y 10.70491 -9.98780 0.71711
z -5.96723 5.26765 -0.69958
μ [Debye] 2.54698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2729.15885687 Eh
Dispersion correction -0.00824898 Eh
Final Single Point Energy -2729.12999046 Eh
Nuclear Repulsion 643.92311135 Eh
Zero point vibrational energy 0.14462737 Eh
Total enthalpy -2728.97434596 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01286712 Eh
Rotational entropy 0.01357231 Eh
Translational entropy 0.01964002 Eh
Final entropy 0.04607945 Eh
Final Gibbs free energy -2729.02042541 Eh

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