GENERAL INFO

Title: Se_27_P_1_27_F_P_1_27_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487993
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2Se
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 H10 1.010448
N1 H11 1.009794
N1 Se2 1.791321
Se2 F3 1.804617
Se2 N5 1.828048
Se2 F4 1.807848
N5 C9 1.375495
N5 C6 1.379586
C6 C7 1.360877
C6 H12 1.075667
C7 H13 1.077634
C7 C8 1.421658
C8 C9 1.361365
C8 H14 1.077688
C9 H15 1.074714

Total SCF energy

Value Units
Total Energy -2864.68542982 Eh
Nuclear Repulsion 829.05625223 Eh
Electronic Energy -3693.74168206 Eh
One Electron Energy -5629.55146102 Eh
Two Electron Energy 1935.80977896 Eh
Potential Energy -5724.48185105 Eh
Kinetic Energy 2859.79642122 Eh
Virial Ratio 2.00170957

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.98639 -16.93838 -0.95199
y -8.40180 8.23132 -0.17048
z 2.78690 -2.69238 0.09452
μ [Debye] 2.46997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2864.68542982 Eh
Dispersion correction -0.00838568 Eh
Final Single Point Energy -2864.65114211 Eh
Nuclear Repulsion 829.05625223 Eh
Zero point vibrational energy 0.10760857 Eh
Total enthalpy -2864.53351493 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01036295 Eh
Rotational entropy 0.01404714 Eh
Translational entropy 0.01984627 Eh
Final entropy 0.04425636 Eh
Final Gibbs free energy -2864.57777129 Eh

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