GENERAL INFO

Title: S_15_P_1_15_F_P_1_15_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487345
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2S
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 1.093119
C1 H10 1.088645
C1 H9 1.084568
C1 N2 1.454069
N2 H12 1.008935
N2 S3 1.681367
S3 F5 1.733147
S3 F4 1.723415
S3 N6 1.686353
N6 C7 1.446231
N6 C8 1.450341
C7 H14 1.086714
C7 H13 1.093491
C7 H15 1.090715
C8 H17 1.090135
C8 H18 1.095925
C8 H16 1.087988

Total SCF energy

Value Units
Total Energy -826.34805401 Eh
Nuclear Repulsion 567.05301829 Eh
Electronic Energy -1393.40107230 Eh
One Electron Energy -2266.38696538 Eh
Two Electron Energy 872.98589309 Eh
Potential Energy -1649.10706511 Eh
Kinetic Energy 822.75901110 Eh
Virial Ratio 2.00436220

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.64712 -3.66775 -0.02063
y -5.22529 4.80479 -0.42050
z 4.21135 -3.93038 0.28097
μ [Debye] 1.28654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -826.34805401 Eh
Dispersion correction -0.009305 Eh
Final Single Point Energy -826.3119722 Eh
Nuclear Repulsion 567.05301829 Eh
Zero point vibrational energy 0.1496681 Eh
Total enthalpy -826.15121465 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01240254 Eh
Rotational entropy 0.01366146 Eh
Translational entropy 0.01938947 Eh
Final entropy 0.04545347 Eh
Final Gibbs free energy -826.19666812 Eh

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