GENERAL INFO

Title: METICRANE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285880
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14NO4S2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

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 C15 1.501125
C1 C6 1.411261
C1 C2 1.383161
C2 C3 1.397036
C2 H8 1.083449
C3 C9 1.506197
C3 C4 1.392628
C4 S25 1.784895
C4 C5 1.380067
C5 C6 1.388297
C5 H10 1.081995
C6 S19 1.728770
H7 C9 1.095614
C9 C12 1.525615
C9 H28 1.090580
C11 S25 1.766957
C11 C12 1.524281
C11 H13 1.090750
C11 H30 1.090508
C12 H29 1.091210
C12 H14 1.089339
C15 H17 1.090171
C15 H16 1.089896
C15 H18 1.086748
S19 N22 1.585315
S19 O21 1.559143
S19 O20 1.412311
O21 H31 0.969448
N22 H23 1.012318
N22 H24 1.010417
S25 O27 1.431476
S25 O26 1.431069

Total SCF energy

Value Units
Total Energy -1541.33004401 Eh
Nuclear Repulsion 1608.63488012 Eh
Electronic Energy -3149.96492412 Eh
One Electron Energy -5291.74133772 Eh
Two Electron Energy 2141.77641359 Eh
Potential Energy -3077.10151577 Eh
Kinetic Energy 1535.77147176 Eh
Virial Ratio 2.00361940
Dispersion correction -0.016225239 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.48875 -5.92886 -2.44011
y 13.28694 -11.91665 1.37029
z 1.19672 -0.90385 0.29287
μ [Debye] 7.15218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.33004401 Eh
Final Single Point Energy -1541.35715363
Nuclear Repulsion 1608.63488012 Eh
Zero point vibrational energy 0.24464274 Eh
Dispersion correction -0.016225239 Eh
Total enthalpy -1541.09509097 Eh
Final Gibbs free energy -1541.1544676 Eh

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