GENERAL INFO

Title: 1_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292129
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H12F3N2O3S
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 N2 1.460582
C1 H16 1.088959
C1 H18 1.088850
C1 H17 1.085608
N2 C3 1.462494
N2 C4 1.316474
C3 H20 1.089485
C3 H21 1.086723
C3 H19 1.083917
C4 O8 1.335375
C4 N5 1.317693
N5 C7 1.463054
N5 C6 1.460091
C6 H22 1.089244
C6 H23 1.088906
C6 H24 1.085774
C7 H27 1.089469
C7 H25 1.088501
C7 H26 1.085655
O8 S9 1.701202
S9 C11 1.865785
S9 O15 1.431632
S9 O10 1.425867
C11 F14 1.315045
C11 F13 1.309957
C11 F12 1.307799

Total SCF energy

Value Units
Total Energy -1266.26398030 Eh
Nuclear Repulsion 1405.34699829 Eh
Electronic Energy -2671.61097858 Eh
One Electron Energy -4517.55555892 Eh
Two Electron Energy 1845.94458033 Eh
Potential Energy -2526.08208563 Eh
Kinetic Energy 1259.81810533 Eh
Virial Ratio 2.00511651
Dispersion correction -0.017418428 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.86042 19.34280 -1.51762
y -21.23247 18.49441 -2.73805
z -19.60774 17.70484 -1.90290
μ [Debye] 9.31184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1266.2639803 Eh
Final Single Point Energy -1266.20893361
Nuclear Repulsion 1405.34699829 Eh
Zero point vibrational energy 0.2003157 Eh
Dispersion correction -0.017418428 Eh
Total enthalpy -1265.99046686 Eh
Final Gibbs free energy -1266.05161796 Eh

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