/GSH GSH-H_tc_195_OptFreq

Title:	/GSH GSH-H_tc_195_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302653
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_195_OptFreq
N	-2.162876	1.373358	-2.390074
H	-2.159119	1.474198	-3.393815
C	-3.454152	1.268550	-1.750379
H	-3.459389	1.740917	-0.765550
C	-3.905923	-0.177258	-1.573648
O	-3.169274	-1.126719	-1.608556
C	-0.984466	0.940141	-1.894471
C	-0.901119	0.707843	-0.378327
O	-0.014764	0.794987	-2.629895
N	0.150040	-0.247039	-0.082388
H	-1.821302	0.231827	-0.046702
C	-0.764941	2.042696	0.362104
H	-0.133465	-1.211129	-0.043526
H	0.135168	2.562118	0.049493
H	-1.635154	2.655784	0.130331
O	-5.217290	-0.239552	-1.335715
H	-5.461329	-1.164005	-1.189578
H	-4.189473	1.805213	-2.347702
S	-0.715890	1.689814	2.139593
H	-0.763638	2.963215	2.543918
C	1.471266	0.010150	-0.140648
O	1.944075	1.132649	-0.281833
C	2.382758	-1.205507	-0.055321
H	2.663046	-1.336078	0.992609
H	1.856140	-2.113240	-0.359936
C	3.652941	-0.997044	-0.879135
H	4.321507	-1.846173	-0.737929
H	4.176230	-0.109078	-0.522021
C	3.436572	-0.859382	-2.393369
H	4.413153	-0.795116	-2.874620
N	2.669506	0.374864	-2.755780
H	1.631412	0.236615	-2.752737
H	2.817640	1.101661	-2.045460
C	2.685056	-2.047252	-2.979223
O	1.590988	-1.964628	-3.464717
O	3.396367	-3.166770	-2.856124
H	2.892973	-3.899958	-3.237913
H	2.920268	0.714953	-3.680800

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	1.444849
N1	C7	1.349796
N1	H2	1.008801
C3	C5	1.525022
C3	H4	1.092267
C3	H18	1.088806
C5	O16	1.334232
C5	O6	1.202226
C7	C8	1.536100
C7	O9	1.225659
C8	C12	1.532519
C8	N10	1.450626
C8	H11	1.087797
N10	C21	1.347286
N10	H13	1.005661
C12	S19	1.812843
C12	H15	1.089434
C12	H14	1.085229
O16	H17	0.967225
S19	H20	1.336903
C21	C23	1.521815
C21	O22	1.226167
C23	C26	1.528231
C23	H25	1.092747
C23	H24	1.092597
C26	C29	1.535797
C26	H28	1.090800
C26	H27	1.089926
C29	C34	1.522838
C29	N31	1.497697
C29	H30	1.090616
N31	H32	1.047264
N31	H33	1.027001
N31	H38	1.016958
C34	O36	1.332080
C34	O35	1.199798
O36	H37	0.967850

Total SCF energy

	Value	Units
Total Energy	-1406.25194373	Eh
Nuclear Repulsion	1892.43909213	Eh
Electronic Energy	-3298.69103587	Eh
One Electron Energy	-5669.53209682	Eh
Two Electron Energy	2370.84106096	Eh
Potential Energy	-2807.75446059	Eh
Kinetic Energy	1401.50251686	Eh
Virial Ratio	2.00338881
Dispersion correction	-0.081472228	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.90471	-5.54889	1.35583
y	2.64499	-2.92821	-0.28322
z	0.51930	-1.98293	-1.46363
μ [Debye]			5.12201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25194373	Eh
Final Single Point Energy	-1406.33384156
Nuclear Repulsion	1892.43909213	Eh
Zero point vibrational energy	0.31089609	Eh
Dispersion correction	-0.081472228	Eh


Total enthalpy	-1406.00020766	Eh
Final Gibbs free energy	-1406.07196322	Eh

Report data

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