GENERAL INFO

Title: Si_5_P_1_5_F_1_P_1_5_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488696
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FSi
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 1.089441
C1 H12 1.094068
C1 Si2 1.824692
C1 H11 1.091747
Si2 F3 1.577435
Si2 C4 1.777954
C4 C5 1.408222
C4 C9 1.408415
C5 H13 1.083289
C5 C6 1.379292
C6 C7 1.391293
C6 H14 1.080855
C7 H15 1.081912
C7 C8 1.391544
C8 H16 1.080811
C8 C9 1.379090
C9 H17 1.082409

Total SCF energy

Value Units
Total Energy -659.55102620 Eh
Nuclear Repulsion 482.70309534 Eh
Electronic Energy -1142.25412154 Eh
One Electron Energy -1849.89966271 Eh
Two Electron Energy 707.64554117 Eh
Potential Energy -1315.69761708 Eh
Kinetic Energy 656.14659088 Eh
Virial Ratio 2.00518853

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.25489 3.12776 0.87287
y 6.58470 -5.88560 0.69909
z -2.70779 2.39532 -0.31247
μ [Debye] 2.95142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -659.5510262 Eh
Dispersion correction -0.00970348 Eh
Final Single Point Energy -659.54104817 Eh
Nuclear Repulsion 482.70309534 Eh
Zero point vibrational energy 0.13507558 Eh
Total enthalpy -659.39590153 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01100722 Eh
Rotational entropy 0.01402384 Eh
Translational entropy 0.01933992 Eh
Final entropy 0.04437098 Eh
Final Gibbs free energy -659.44027251 Eh

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