/GSH GSH-H_ct_242_OptFreq

Title:	/GSH GSH-H_ct_242_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302898
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_242_OptFreq
N	-3.162662	-0.679910	-0.823859
H	-3.492068	-0.506966	0.116230
C	-4.166195	-0.510895	-1.850483
H	-3.848606	0.233577	-2.585624
C	-5.445883	-0.057544	-1.158502
O	-5.505617	0.094656	0.029292
C	-1.915952	-1.057868	-1.097868
C	-0.936559	-1.186053	0.084947
O	-1.545219	-1.284691	-2.251081
N	-0.036163	-0.045622	0.047635
H	-0.365890	-2.085657	-0.128950
C	-1.578412	-1.335497	1.466646
H	-0.455247	0.872575	0.111193
H	-2.057184	-0.402686	1.773709
H	-2.341732	-2.112898	1.459136
O	-6.499601	0.160757	-1.947647
H	-6.300105	-0.004748	-2.875154
H	-4.339945	-1.449212	-2.384856
S	-0.352059	-1.699277	2.745461
H	-0.288805	-3.017852	2.526003
C	1.307038	-0.007046	-0.003968
O	1.879701	1.090116	-0.018591
C	2.116358	-1.281379	-0.085812
H	2.517521	-1.454374	0.914951
H	1.502254	-2.138674	-0.334649
C	3.279046	-1.177190	-1.091533
H	3.571274	-2.189263	-1.368287
H	4.152005	-0.728702	-0.612129
C	3.000859	-0.395569	-2.386725
H	3.625781	-0.777055	-3.195913
N	3.324901	1.058090	-2.206678
H	2.801601	1.590650	-2.909661
H	2.938049	1.320235	-1.262592
C	1.541875	-0.409777	-2.865380
O	1.017673	0.602321	-3.263486
O	0.985972	-1.590474	-2.748638
H	-0.015032	-1.503873	-2.748627
H	4.320634	1.251006	-2.265580

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	1.445545
N1	C7	1.331247
N1	H2	1.011032
C3	C5	1.523800
C3	H18	1.093701
C3	H4	1.093405
C5	O16	1.334439
C5	O6	1.198994
C7	C8	1.541004
C7	O9	1.232393
C8	C12	1.530817
C8	N10	1.453509
C8	H11	1.086601
N10	C21	1.344745
N10	H13	1.011314
C12	S19	1.808769
C12	H14	1.092541
C12	H15	1.089526
O16	H17	0.963047
S19	H20	1.338209
C21	C23	1.511827
C21	O22	1.237708
C23	C26	1.540835
C23	H24	1.091964
C23	H25	1.083512
C26	C29	1.538129
C26	H28	1.092258
C26	H27	1.089166
C29	C34	1.535561
C29	N31	1.500182
C29	H30	1.091258
N31	H33	1.053410
N31	H32	1.025499
N31	H38	1.015958
C34	O36	1.310230
C34	O35	1.207319
O36	H37	1.004743

Total SCF energy

	Value	Units
Total Energy	-1406.23868484	Eh
Nuclear Repulsion	1856.44194674	Eh
Electronic Energy	-3262.68063158	Eh
One Electron Energy	-5596.71252545	Eh
Two Electron Energy	2334.03189387	Eh
Potential Energy	-2806.87552305	Eh
Kinetic Energy	1400.63683821	Eh
Virial Ratio	2.00399950
Dispersion correction	-0.081264798	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.44859	-9.04902	3.39957
y	-3.07005	2.92166	-0.14838
z	-1.79356	0.05020	-1.74336
μ [Debye]			9.71832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23868484	Eh
Final Single Point Energy	-1406.32536953
Nuclear Repulsion	1856.44194674	Eh
Zero point vibrational energy	0.31023294	Eh
Dispersion correction	-0.081264798	Eh


Total enthalpy	-1405.99188493	Eh
Final Gibbs free energy	-1406.05701235	Eh

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