Title: /GSH GSH-H_tt_362_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302133
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 1.443927
N1 C7 1.345063
N1 H2 1.008269
C3 C5 1.510682
C3 H4 1.093287
C3 H18 1.091994
C5 O16 1.336196
C5 O6 1.204218
C7 C8 1.545319
C7 O9 1.215625
C8 C12 1.534737
C8 N10 1.454139
C8 H11 1.093568
N10 C21 1.349675
N10 H13 1.004470
C12 S19 1.827650
C12 H14 1.090031
C12 H15 1.088627
O16 H17 0.966527
S19 H20 1.339655
C21 C23 1.526253
C21 O22 1.217368
C23 C26 1.532782
C23 H24 1.094559
C23 H25 1.092537
C26 C29 1.534194
C26 H28 1.093454
C26 H27 1.090477
C29 C34 1.531465
C29 N31 1.510790
C29 H30 1.088505
N31 H32 1.038984
N31 H38 1.019092
N31 H33 1.018385
C34 O36 1.299167
C34 O35 1.214197
O36 H37 0.994073

Total SCF energy

Value Units
Total Energy -1406.22045581 Eh
Nuclear Repulsion 1894.98704523 Eh
Electronic Energy -3301.20750104 Eh
One Electron Energy -5675.96580130 Eh
Two Electron Energy 2374.75830026 Eh
Potential Energy -2806.86709472 Eh
Kinetic Energy 1400.64663892 Eh
Virial Ratio 2.00397946
Dispersion correction -0.082322999 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 2.70968 -1.25170 1.45799
y -14.77858 9.62046 -5.15812
z 5.98716 -2.24056 3.74660
μ [Debye] 16.62285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1406.22045581 Eh
Nuclear Repulsion 1894.98704523 Eh
Zero point vibrational energy 0.30998379 Eh
Dispersion correction -0.082322999 Eh

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