/GSH GSH-H_ct_250_OptFreq

Title:	/GSH GSH-H_ct_250_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302890
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_250_OptFreq
N	-0.292015	-1.634171	2.261547
H	-0.182351	-0.640552	2.375791
C	-0.077761	-2.513706	3.401250
H	-0.042314	-1.922045	4.311512
C	1.254295	-3.233947	3.233345
O	2.230444	-2.975823	3.913600
C	-0.649835	-2.121583	1.053054
C	-0.948208	-1.076163	-0.022739
O	-0.750991	-3.327610	0.850920
N	0.036116	-0.006009	-0.025006
H	-1.877982	-0.606572	0.320386
C	-1.282145	-1.699684	-1.380209
H	-0.319280	0.934158	-0.111272
H	-2.030008	-2.476697	-1.225012
H	-1.732518	-0.936058	-2.012473
O	1.328652	-4.106537	2.247525
H	0.486207	-4.097539	1.721402
H	-0.890776	-3.239723	3.466921
S	0.072694	-2.481008	-2.278889
H	0.534974	-1.373703	-2.870579
C	1.411645	-0.023497	0.036041
O	2.020047	1.025446	0.093734
C	2.172279	-1.338306	0.044914
H	1.532813	-2.211984	0.129656
H	2.657686	-1.417976	-0.928133
C	3.230290	-1.321967	1.147744
H	2.746674	-1.204243	2.120078
H	3.887798	-0.461466	1.011760
C	4.039934	-2.626350	1.166073
H	3.394322	-3.474501	0.934797
N	4.566070	-2.881517	2.549549
H	5.112715	-2.089137	2.885456
H	3.745932	-3.034240	3.191622
C	5.163239	-2.606774	0.139432
O	4.971335	-2.441743	-1.026234
O	6.370903	-2.789939	0.706543
H	7.044969	-2.765752	0.011727
H	5.177216	-3.696760	2.569091

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	1.455476
N1	C7	1.351318
N1	H2	1.006159
C3	C5	1.523585
C3	H18	1.091974
C3	H4	1.086230
C5	O16	1.318629
C5	O6	1.217474
C7	C8	1.529464
C7	O9	1.227026
C8	C12	1.530692
C8	N10	1.454004
C8	H11	1.096691
N10	C21	1.376994
N10	H13	1.008792
C12	S19	1.803796
C12	H14	1.089557
C12	H15	1.088907
O16	H17	0.993277
S19	H20	1.337880
C21	C23	1.519001
C21	O22	1.213986
C23	C26	1.528361
C23	H25	1.090315
C23	H24	1.086007
C26	C29	1.535342
C26	H27	1.092326
C26	H28	1.091453
C29	C34	1.521903
C29	N31	1.501977
C29	H30	1.090717
N31	H33	1.052715
N31	H32	1.019569
N31	H38	1.019069
C34	O36	1.346706
C34	O35	1.192828
O36	H37	0.968359

Total SCF energy

	Value	Units
Total Energy	-1406.23027719	Eh
Nuclear Repulsion	1923.46217365	Eh
Electronic Energy	-3329.69245084	Eh
One Electron Energy	-5730.10188171	Eh
Two Electron Energy	2400.40943087	Eh
Potential Energy	-2806.87538188	Eh
Kinetic Energy	1400.64510469	Eh
Virial Ratio	2.00398757
Dispersion correction	-0.084565304	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06523	2.33369	1.26846
y	2.17964	-2.52754	-0.34790
z	4.52616	-1.97933	2.54683
μ [Debye]			7.28587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23027719	Eh
Final Single Point Energy	-1406.31987731
Nuclear Repulsion	1923.46217365	Eh
Zero point vibrational energy	0.31145546	Eh
Dispersion correction	-0.084565304	Eh


Total enthalpy	-1405.98548668	Eh
Final Gibbs free energy	-1406.0503093	Eh

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