/GSH GSH-H_ct_276_OptFreq

Title:	/GSH GSH-H_ct_276_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302865
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_276_OptFreq
N	-2.243269	-1.964192	-1.239079
H	-2.468612	-2.743757	-0.641911
C	-2.931191	-1.804106	-2.504494
H	-2.220056	-1.570999	-3.295040
C	-3.986729	-0.708831	-2.507990
O	-4.292615	-0.088376	-3.483564
C	-1.572023	-0.929684	-0.711633
C	-0.951991	-1.156092	0.678541
O	-1.435470	0.139747	-1.291666
N	0.182037	-0.262120	0.855071
H	-0.622222	-2.191928	0.771438
C	-1.971113	-0.874492	1.790719
H	-0.002585	0.627870	1.296060
H	-1.459277	-0.948250	2.750890
H	-2.362344	0.139430	1.696497
O	-4.576488	-0.545180	-1.303439
H	-5.250208	0.139764	-1.412305
H	-3.424006	-2.744229	-2.754846
S	-3.334666	-2.055891	1.862837
H	-4.095065	-1.487902	0.919149
C	1.303274	-0.272092	0.119817
O	2.068924	0.702025	0.138461
C	1.622375	-1.521971	-0.676875
H	1.924476	-2.287220	0.044412
H	0.726157	-1.902760	-1.164638
C	2.737101	-1.362465	-1.717021
H	2.825866	-2.308633	-2.249302
H	3.697295	-1.184283	-1.227395
C	2.513424	-0.261863	-2.771775
H	3.070851	-0.494799	-3.679033
N	3.008211	1.054963	-2.245727
H	2.727873	1.079007	-1.212210
H	4.019620	1.126748	-2.326296
C	1.032515	-0.177423	-3.133779
O	0.428313	-1.143103	-3.503351
O	0.525581	1.035634	-2.926315
H	-0.443060	0.961477	-2.836052
H	2.572566	1.838744	-2.729581

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	1.449186
N1	C7	1.341260
N1	H2	1.007527
C3	C5	1.521118
C3	H18	1.090584
C3	H4	1.088584
C5	O16	1.351126
C5	O6	1.195941
C7	C8	1.538923
C7	O9	1.224242
C8	C12	1.534551
C8	N10	1.454774
C8	H11	1.091024
N10	C21	1.340847
N10	H13	1.010267
C12	S19	1.805597
C12	H15	1.090861
C12	H14	1.090571
O16	H17	0.966902
S19	H20	1.338419
C21	C23	1.516160
C21	O22	1.239141
C23	C26	1.532958
C23	H24	1.094133
C23	H25	1.089091
C26	C29	1.540734
C26	H28	1.092454
C26	H27	1.089237
C29	C34	1.526849
C29	N31	1.501856
C29	H30	1.090001
N31	H32	1.071133
N31	H38	1.018928
N31	H33	1.017149
C34	O36	1.330989
C34	O35	1.197573
O36	H37	0.975660

Total SCF energy

	Value	Units
Total Energy	-1406.23788927	Eh
Nuclear Repulsion	1894.00345638	Eh
Electronic Energy	-3300.24134565	Eh
One Electron Energy	-5671.97893554	Eh
Two Electron Energy	2371.73758989	Eh
Potential Energy	-2806.88608103	Eh
Kinetic Energy	1400.64819176	Eh
Virial Ratio	2.00399079
Dispersion correction	-0.083657970	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.32149	-8.52523	3.79627
y	-1.82764	2.18196	0.35431
z	1.00055	-1.06560	-0.06505
μ [Debye]			9.69270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23788927	Eh
Final Single Point Energy	-1406.33208418
Nuclear Repulsion	1894.00345638	Eh
Zero point vibrational energy	0.31059384	Eh
Dispersion correction	-0.083657970	Eh


Total enthalpy	-1405.99266929	Eh
Final Gibbs free energy	-1406.05743168	Eh

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