GENERAL INFO

Title: 7_OTf_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292133
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H13F3N2O3S
Calculation type: Single point
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 N2 1.441911
C1 H18 1.095184
C1 H16 1.091060
C1 H17 1.089523
N2 C15 1.446502
N2 C3 1.385440
C3 O7 1.524181
C3 N4 1.429639
C3 H19 1.099067
N4 C5 1.453642
N4 C6 1.451832
C5 H22 1.100188
C5 H20 1.088993
C5 H21 1.086567
C6 H24 1.099332
C6 H23 1.088613
C6 H25 1.087024
O7 S8 1.575041
S8 C10 1.843198
S8 O9 1.442730
S8 O14 1.436527
C10 F13 1.324943
C10 F12 1.322122
C10 F11 1.320806
C15 H26 1.095811
C15 H28 1.091111
C15 H27 1.086874

Total SCF energy

Value Units
Total Energy -1267.10376449 Eh
Nuclear Repulsion 1419.86402526 Eh
Electronic Energy -2686.96778974 Eh
One Electron Energy -4569.13219320 Eh
Two Electron Energy 1882.16440346 Eh
Potential Energy -2527.71714624 Eh
Kinetic Energy 1260.61338176 Eh
Virial Ratio 2.00514859
Dispersion correction -0.017959642 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.94004 33.60069 -1.33936
y -5.58625 4.55610 -1.03015
z 5.77888 -6.07087 -0.29198
μ [Debye] 4.35853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.10376449 Eh
Final Single Point Energy -1267.04059596
Nuclear Repulsion 1419.86402526 Eh
Zero point vibrational energy 0.20974775 Eh
Dispersion correction -0.017959642 Eh
Total enthalpy -1266.81346155 Eh
Final Gibbs free energy -1266.87284909 Eh

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