GENERAL INFO

Title: Si_27_P_1_27_F_P_1_27_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488485
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2Si
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 1.005479
N1 H11 1.005394
N1 Si2 1.687962
Si2 F3 1.600513
Si2 F4 1.602705
Si2 N5 1.733085
N5 C9 1.380370
N5 C6 1.379897
C6 C7 1.361222
C6 H12 1.077105
C7 C8 1.422095
C7 H13 1.077726
C8 H14 1.077763
C8 C9 1.361227
C9 H15 1.077496

Total SCF energy

Value Units
Total Energy -753.61137898 Eh
Nuclear Repulsion 552.95418111 Eh
Electronic Energy -1306.56556008 Eh
One Electron Energy -2137.85648721 Eh
Two Electron Energy 831.29092712 Eh
Potential Energy -1503.22326599 Eh
Kinetic Energy 749.61188701 Eh
Virial Ratio 2.00533542

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.78279 -7.41015 -0.62736
y 4.98347 -4.42883 0.55464
z 5.03816 -4.31316 0.72501
μ [Debye] 2.81536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -753.61137898 Eh
Dispersion correction -0.0078707 Eh
Final Single Point Energy -753.59367756 Eh
Nuclear Repulsion 552.95418111 Eh
Zero point vibrational energy 0.1091911 Eh
Total enthalpy -753.47450386 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01052292 Eh
Rotational entropy 0.01391425 Eh
Translational entropy 0.01942828 Eh
Final entropy 0.04386544 Eh
Final Gibbs free energy -753.5183693 Eh

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