Title: /GSH GSH-H_tt_186_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302296
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H18N3O6S
Calculation type: Geometry optimization Minimum
Method: ( 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
N1 C3 1.451369
N1 C7 1.339586
N1 H2 1.007085
C3 C5 1.521089
C3 H4 1.090358
C3 H18 1.089209
C5 O16 1.363990
C5 O6 1.193415
C7 C8 1.540501
C7 O9 1.223390
C8 C12 1.527203
C8 N10 1.464234
C8 H11 1.093531
N10 C21 1.339411
N10 H13 1.005449
C12 S19 1.820245
C12 H14 1.090650
C12 H15 1.089280
O16 H17 0.967738
S19 H20 1.338728
C21 C23 1.511775
C21 O22 1.236626
C23 C26 1.544615
C23 H24 1.092695
C23 H25 1.090162
C26 C29 1.548144
C26 H28 1.090231
C26 H27 1.089699
C29 C34 1.533454
C29 N31 1.494227
C29 H30 1.091772
N31 H32 1.076637
N31 H38 1.021555
N31 H33 1.015686
C34 O36 1.313546
C34 O35 1.206347
O36 H37 0.977936

Total SCF energy

Value Units
Total Energy -1406.23642455 Eh
Nuclear Repulsion 1987.15670884 Eh
Electronic Energy -3393.39313339 Eh
One Electron Energy -5859.13107622 Eh
Two Electron Energy 2465.73794283 Eh
Potential Energy -2806.89911035 Eh
Kinetic Energy 1400.66268581 Eh
Virial Ratio 2.00397936
Dispersion correction -0.084960634 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 3.86448 -1.76463 2.09985
y -7.34426 5.28806 -2.05620
z 6.95148 -5.31667 1.63480
μ [Debye] 8.54812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1406.23642455 Eh
Nuclear Repulsion 1987.15670884 Eh
Zero point vibrational energy 0.31163634 Eh
Dispersion correction -0.084960634 Eh

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