/GSH GSH-H_tc_093_OptFreq

Title:	/GSH GSH-H_tc_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302750
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_093_OptFreq
N	-3.229467	1.280062	-1.133262
H	-3.887851	0.880216	-1.787407
C	-3.695238	2.384008	-0.311544
H	-4.733541	2.206671	-0.032751
C	-3.649494	3.779941	-0.949497
O	-4.141151	4.704866	-0.379256
C	-2.063004	0.620078	-1.081755
C	-0.949289	1.122529	-0.142348
O	-1.864281	-0.355050	-1.810557
N	-0.011333	0.022847	-0.013269
H	-1.372896	1.357042	0.837981
C	-0.352559	2.418630	-0.707392
H	-0.449048	-0.876486	0.080674
H	-1.050209	3.233789	-0.528703
H	0.586906	2.631905	-0.210239
O	-3.036847	3.913606	-2.134567
H	-2.626820	3.092520	-2.435897
H	-3.132555	2.439026	0.618612
S	-0.080679	2.258777	-2.497523
H	0.556336	3.422610	-2.662100
C	1.355198	0.019285	-0.051762
O	2.059822	1.004665	-0.066122
C	1.944333	-1.375995	-0.213839
H	2.711556	-1.521967	0.546081
H	1.189170	-2.152922	-0.064839
C	2.594986	-1.487754	-1.601865
H	2.866608	-2.527652	-1.804832
H	3.515585	-0.905984	-1.610712
C	1.730922	-0.934244	-2.734645
H	1.555383	0.134109	-2.584746
N	0.380731	-1.583187	-2.830302
H	0.393683	-2.524139	-2.440739
H	-0.386520	-1.039920	-2.365209
C	2.356210	-1.095954	-4.115731
O	1.741815	-1.555538	-5.045223
O	3.602098	-0.653730	-4.156645
H	3.943892	-0.747682	-5.057917
H	0.173181	-1.680064	-3.834491

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.452880
N1	C7	1.341219
N1	H2	1.010570
C3	C5	1.535482
C3	H4	1.089609
C3	H18	1.088499
C5	O16	1.340744
C5	O6	1.192639
C7	C8	1.541202
C7	O9	1.233498
C8	C12	1.534679
C8	N10	1.451111
C8	H11	1.093382
N10	C21	1.367078
N10	H13	1.004599
C12	S19	1.817702
C12	H14	1.087718
C12	H15	1.084086
O16	H17	0.965973
S19	H20	1.336930
C21	C23	1.523206
C21	O22	1.211476
C23	C26	1.537028
C23	H25	1.093658
C23	H24	1.089687
C26	C29	1.528454
C26	H27	1.093783
C26	H28	1.089053
C29	C34	1.524642
C29	N31	1.501097
C29	H30	1.093006
N31	H33	1.048868
N31	H38	1.029979
N31	H32	1.018488
C34	O36	1.322676
C34	O35	1.205261
O36	H37	0.968474

Total SCF energy

	Value	Units
Total Energy	-1406.22093783	Eh
Nuclear Repulsion	1895.37537508	Eh
Electronic Energy	-3301.59631290	Eh
One Electron Energy	-5672.95884478	Eh
Two Electron Energy	2371.36253187	Eh
Potential Energy	-2806.86796350	Eh
Kinetic Energy	1400.64702568	Eh
Virial Ratio	2.00397953
Dispersion correction	-0.084732811	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.10215	-3.15576	0.94639
y	-8.76057	5.02944	-3.73113
z	4.78856	-5.01853	-0.22997
μ [Debye]			9.80155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22093783	Eh
Final Single Point Energy	-1406.3111905
Nuclear Repulsion	1895.37537508	Eh
Zero point vibrational energy	0.31097461	Eh
Dispersion correction	-0.084732811	Eh


Total enthalpy	-1405.97614463	Eh
Final Gibbs free energy	-1406.0415308	Eh

Report data

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