/GSH GSH-H_cc_258_OptFreq

Title:	/GSH GSH-H_cc_258_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303249
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_cc_258_OptFreq
N	-1.837089	-0.767597	-2.819562
H	-1.566293	-0.818709	-3.790166
C	-3.063132	-0.056021	-2.545867
H	-3.639956	-0.006310	-3.468181
C	-2.839740	1.354540	-2.032591
O	-1.823141	1.746357	-1.513891
C	-0.796819	-1.079860	-2.010547
C	-0.862635	-1.078998	-0.464100
O	0.283243	-1.396153	-2.484930
N	0.014166	-0.003412	-0.018620
H	-0.405442	-2.030881	-0.203812
C	-2.182285	-1.026955	0.299186
H	-0.376440	0.926767	-0.123124
H	-1.936410	-1.068792	1.359380
H	-2.727794	-0.103541	0.120335
O	-3.932313	2.101980	-2.183827
H	-3.763275	2.977398	-1.808832
H	-3.690571	-0.588604	-1.827472
S	-3.169986	-2.485705	-0.136912
H	-4.058199	-2.366331	0.855025
C	1.349629	-0.021468	0.001359
O	1.962187	1.064050	0.067628
C	2.121688	-1.323181	0.016147
H	2.558385	-1.406961	1.016721
H	1.466817	-2.175642	-0.121538
C	3.222249	-1.407848	-1.052826
H	2.829197	-1.084569	-2.020141
H	3.500361	-2.455543	-1.165509
C	4.521849	-0.666565	-0.721256
H	4.827147	-0.904279	0.299479
N	4.333812	0.812322	-0.790106
H	4.318001	1.123174	-1.759939
H	3.353184	1.031113	-0.334782
C	5.644485	-1.143135	-1.638039
O	6.019644	-2.275453	-1.661761
O	6.134586	-0.151146	-2.404862
H	6.829774	-0.517394	-2.970096
H	5.086746	1.314564	-0.326701

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	1.443756
N1	C7	1.354317
N1	H2	1.008967
C3	C5	1.517577
C3	H18	1.092436
C3	H4	1.088972
C5	O16	1.332387
C5	O6	1.206666
C7	C8	1.547847
C7	O9	1.221317
C8	C12	1.525382
C8	N10	1.457435
C8	H11	1.087592
N10	C21	1.335734
N10	H13	1.014262
C12	S19	1.814852
C12	H14	1.089136
C12	H15	1.087318
O16	H17	0.967239
S19	H20	1.336829
C21	C23	1.513523
C21	O22	1.248186
C23	C26	1.536589
C23	H24	1.094930
C23	H25	1.083745
C26	C29	1.532449
C26	H27	1.093022
C26	H28	1.089820
C29	C34	1.525753
C29	N31	1.492382
C29	H30	1.091611
N31	H33	1.103096
N31	H32	1.018555
N31	H38	1.016809
C34	O36	1.346202
C34	O35	1.193085
O36	H37	0.967943

Total SCF energy

	Value	Units
Total Energy	-1406.23567667	Eh
Nuclear Repulsion	1811.30849701	Eh
Electronic Energy	-3217.54417368	Eh
One Electron Energy	-5507.52599955	Eh
Two Electron Energy	2289.98182587	Eh
Potential Energy	-2806.88656868	Eh
Kinetic Energy	1400.65089201	Eh
Virial Ratio	2.00398728
Dispersion correction	-0.079873588	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70603	-1.00034	1.70569
y	0.54553	1.13492	1.68045
z	4.17813	-3.74937	0.42876
μ [Debye]			6.18297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23567667	Eh
Final Single Point Energy	-1406.32033321
Nuclear Repulsion	1811.30849701	Eh
Zero point vibrational energy	0.31008049	Eh
Dispersion correction	-0.079873588	Eh


Total enthalpy	-1405.98679922	Eh
Final Gibbs free energy	-1406.05293217	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License