GENERAL INFO

Title: Si_15_P_1_15_F_P_1_15_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488329
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2Si
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
C1 H11 1.093533
C1 H10 1.091958
C1 H9 1.089493
C1 N2 1.446068
N2 H12 1.007028
N2 Si3 1.696888
Si3 F5 1.612212
Si3 F4 1.612497
Si3 N6 1.699044
N6 C8 1.444767
N6 C7 1.444848
C7 H13 1.095379
C7 H15 1.088393
C7 H14 1.095236
C8 H17 1.095446
C8 H16 1.087498
C8 H18 1.094753

Total SCF energy

Value Units
Total Energy -717.99911945 Eh
Nuclear Repulsion 526.92891036 Eh
Electronic Energy -1244.92802981 Eh
One Electron Energy -2038.46049873 Eh
Two Electron Energy 793.53246892 Eh
Potential Energy -1432.19464217 Eh
Kinetic Energy 714.19552272 Eh
Virial Ratio 2.00532571

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.34585 3.46188 0.11603
y 13.59985 -12.68685 0.91300
z 3.83364 -3.41610 0.41754
μ [Debye] 2.56881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.99911945 Eh
Dispersion correction -0.00874955 Eh
Final Single Point Energy -717.97382949 Eh
Nuclear Repulsion 526.92891036 Eh
Zero point vibrational energy 0.14906276 Eh
Total enthalpy -717.81298619 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01415758 Eh
Rotational entropy 0.01377403 Eh
Translational entropy 0.01934989 Eh
Final entropy 0.0472815 Eh
Final Gibbs free energy -717.86026769 Eh

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