/GSH GSH-H_ct_253_OptFreq

Title:	/GSH GSH-H_ct_253_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302887
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_253_OptFreq
N	-0.959537	-2.179056	-2.836102
H	-1.734045	-2.680241	-2.426995
C	-0.403964	-2.605204	-4.096789
H	-1.125138	-3.230958	-4.622430
C	0.881304	-3.396021	-3.900530
O	1.328655	-3.734350	-2.835797
C	-0.273489	-1.309364	-2.078619
C	-0.764692	-1.086747	-0.629859
O	0.718603	-0.719681	-2.478099
N	0.014618	-0.005484	-0.054171
H	-0.569889	-2.005467	-0.071216
C	-2.258054	-0.754077	-0.511909
H	-0.352556	0.925109	-0.204035
H	-2.425658	-0.236034	0.431589
H	-2.571530	-0.107300	-1.331235
O	1.444795	-3.674972	-5.077367
H	2.263135	-4.162126	-4.914258
H	-0.179041	-1.748266	-4.732163
S	-3.229891	-2.288468	-0.528470
H	-4.357774	-1.768154	-1.022645
C	1.359661	-0.010814	-0.002795
O	1.975579	1.066449	0.018504
C	2.108216	-1.310336	0.227498
H	2.594584	-1.157862	1.196345
H	1.420752	-2.141151	0.369403
C	3.147441	-1.774513	-0.813762
H	2.644295	-2.276979	-1.637276
H	3.756526	-2.532065	-0.317715
C	4.089849	-0.735382	-1.446593
H	5.039952	-1.224267	-1.667446
N	4.372542	0.417995	-0.534937
H	3.403848	0.821961	-0.205132
H	4.915734	0.120959	0.271844
C	3.584646	-0.254815	-2.806467
O	3.412344	-1.010612	-3.713944
O	3.434801	1.076137	-2.862388
H	3.101483	1.307869	-3.740232
H	4.883785	1.152194	-1.020372

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	1.442080
N1	C7	1.341941
N1	H2	1.009167
C3	C5	1.521783
C3	H18	1.090245
C3	H4	1.089935
C5	O16	1.334272
C5	O6	1.203431
C7	C8	1.545880
C7	O9	1.221293
C8	C12	1.534507
C8	N10	1.451851
C8	H11	1.092738
N10	C21	1.346034
N10	H13	1.011573
C12	S19	1.816342
C12	H15	1.089900
C12	H14	1.089334
O16	H17	0.966232
S19	H20	1.336808
C21	C23	1.517276
C21	O22	1.241090
C23	C26	1.542618
C23	H24	1.094745
C23	H25	1.087657
C26	C29	1.538961
C26	H28	1.091298
C26	H27	1.088027
C29	C34	1.528212
C29	N31	1.497101
C29	H30	1.091091
N31	H32	1.100149
N31	H38	1.017873
N31	H33	1.016948
C34	O36	1.340527
C34	O35	1.193496
O36	H37	0.967166

Total SCF energy

	Value	Units
Total Energy	-1406.23880342	Eh
Nuclear Repulsion	1930.50335922	Eh
Electronic Energy	-3336.74216264	Eh
One Electron Energy	-5746.29484978	Eh
Two Electron Energy	2409.55268714	Eh
Potential Energy	-2806.89608360	Eh
Kinetic Energy	1400.65728018	Eh
Virial Ratio	2.00398493
Dispersion correction	-0.082510631	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.20998	-1.50460	1.70538
y	1.77069	-0.57999	1.19070
z	6.21265	-5.01650	1.19615
μ [Debye]			6.09864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23880342	Eh
Final Single Point Energy	-1406.32642706
Nuclear Repulsion	1930.50335922	Eh
Zero point vibrational energy	0.31013667	Eh
Dispersion correction	-0.082510631	Eh


Total enthalpy	-1405.99323879	Eh
Final Gibbs free energy	-1406.05844415	Eh

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