/GSH GSH-H_ct_156_OptFreq

Title:	/GSH GSH-H_ct_156_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302978
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_ct_156_OptFreq
N	-0.744571	-1.914670	-2.383312
H	0.162202	-2.265300	-2.135080
C	-1.224387	-2.170021	-3.721856
H	-0.511737	-2.826408	-4.224354
C	-1.395496	-0.939291	-4.591417
O	-2.201932	-0.823290	-5.458040
C	-1.538894	-1.273784	-1.489283
C	-0.955929	-1.097895	-0.069926
O	-2.635700	-0.855647	-1.797710
N	-0.011538	0.012365	-0.060329
H	-0.435304	-2.013896	0.210908
C	-2.069059	-0.847907	0.955278
H	-0.452346	0.927659	-0.023943
H	-2.860832	-1.581446	0.816870
H	-1.658546	-0.978508	1.957153
O	-0.474187	0.050658	-4.333740
H	-0.690527	0.775235	-4.937836
H	-2.196045	-2.662221	-3.703153
S	-2.764770	0.821343	0.937244
H	-3.422129	0.693607	-0.220125
C	1.318086	0.012438	-0.029266
O	1.935878	1.093651	-0.034757
C	2.071863	-1.303541	0.039645
H	2.071631	-1.613182	1.088827
H	1.550813	-2.085257	-0.506397
C	3.525358	-1.229142	-0.447205
H	3.907296	-2.247341	-0.506677
H	4.144995	-0.705084	0.283660
C	3.738145	-0.565537	-1.822171
H	4.638841	-0.961503	-2.292352
N	3.910988	0.912995	-1.644573
H	3.151148	1.193480	-0.929792
H	4.833337	1.133321	-1.276747
C	2.566431	-0.862967	-2.754188
O	2.208678	-1.993149	-2.956543
O	2.000897	0.231354	-3.238728
H	1.157212	0.027395	-3.710787
H	3.764258	1.419642	-2.515651

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	1.444689
N1	C7	1.356824
N1	H2	1.003393
C3	C5	1.516612
C3	H4	1.091429
C3	H18	1.089371
C5	O16	1.376665
C5	O6	1.189467
C7	C8	1.544461
C7	O9	1.213651
C8	C12	1.533817
C8	N10	1.457616
C8	H11	1.090402
N10	C21	1.329987
N10	H13	1.016562
C12	S19	1.808517
C12	H15	1.090565
C12	H14	1.088182
O16	H17	0.967857
S19	H20	1.337139
C21	C23	1.518133
C21	O22	1.245279
C23	C26	1.534668
C23	H24	1.093920
C23	H25	1.086616
C26	C29	1.541487
C26	H28	1.092131
C26	H27	1.089102
C29	C34	1.526445
C29	N31	1.499157
C29	H30	1.090464
N31	H32	1.080250
N31	H38	1.018331
N31	H33	1.017137
C34	O36	1.323687
C34	O35	1.202600
O36	H37	0.988050

Total SCF energy

	Value	Units
Total Energy	-1406.23593239	Eh
Nuclear Repulsion	1930.59490204	Eh
Electronic Energy	-3336.83083443	Eh
One Electron Energy	-5744.49601608	Eh
Two Electron Energy	2407.66518165	Eh
Potential Energy	-2806.86765369	Eh
Kinetic Energy	1400.63172130	Eh
Virial Ratio	2.00400120
Dispersion correction	-0.082943623	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.97502	-7.82158	5.15343
y	-4.09141	4.12914	0.03773
z	6.10280	-5.58138	0.52142
μ [Debye]			13.16621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23593239	Eh
Final Single Point Energy	-1406.32475537
Nuclear Repulsion	1930.59490204	Eh
Zero point vibrational energy	0.31028728	Eh
Dispersion correction	-0.082943623	Eh


Total enthalpy	-1405.99143935	Eh
Final Gibbs free energy	-1406.05597983	Eh

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