/GSH GSH-H_tc_295_OptFreq

Title:	/GSH GSH-H_tc_295_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302558
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_tc_295_OptFreq
N	-3.335041	1.463691	0.225228
H	-4.246127	1.030294	0.224263
C	-3.273716	2.872090	0.520816
H	-3.948441	3.103502	1.345924
C	-3.634531	3.757956	-0.666004
O	-3.635694	3.405825	-1.812736
C	-2.340565	0.603376	-0.075485
C	-0.913315	1.143687	-0.251861
O	-2.541547	-0.589923	-0.226471
N	-0.052108	-0.018657	-0.117601
H	-0.657969	1.861506	0.530058
C	-0.734446	1.843370	-1.606423
H	-0.552638	-0.900149	-0.109376
H	-1.378883	2.717859	-1.654601
H	0.299593	2.169704	-1.685271
O	-3.921104	4.998218	-0.250984
H	-4.126772	5.537434	-1.026893
H	-2.277187	3.161021	0.857850
S	-1.181665	0.841901	-3.058436
H	-1.039706	-0.366944	-2.502748
C	1.273908	0.027189	-0.065538
O	1.894916	1.106849	-0.092095
C	1.984127	-1.309660	0.016192
H	2.119611	-1.539185	1.076246
H	1.339974	-2.081574	-0.400856
C	3.358929	-1.352631	-0.674309
H	3.595012	-2.397169	-0.872274
H	4.136428	-0.988369	0.001971
C	3.491221	-0.580730	-1.997641
H	4.274063	-1.025048	-2.614621
N	3.886002	0.840099	-1.712140
H	3.196427	1.164081	-0.962859
H	4.840947	0.897576	-1.367211
C	2.196327	-0.599563	-2.812415
O	1.522285	-1.585201	-2.896284
O	1.928405	0.581955	-3.367442
H	0.987309	0.597887	-3.669944
H	3.783254	1.424284	-2.540679

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	1.440389
N1	C7	1.348908
N1	H2	1.008916
C3	C5	1.524299
C3	H18	1.090937
C3	H4	1.090692
C5	O16	1.338886
C5	O6	1.199580
C7	C8	1.536257
C7	O9	1.219489
C8	C12	1.535053
C8	N10	1.452841
C8	H11	1.091725
N10	C21	1.327829
N10	H13	1.013719
C12	S19	1.819694
C12	H14	1.087360
C12	H15	1.087174
O16	H17	0.966999
S19	H20	1.338001
C21	C23	1.516000
C21	O22	1.245802
C23	C26	1.539064
C23	H24	1.093047
C23	H25	1.088445
C26	C29	1.537706
C26	H28	1.092953
C26	H27	1.089029
C29	C34	1.530020
C29	N31	1.502038
C29	H30	1.091295
N31	H32	1.068597
N31	H38	1.018973
N31	H33	1.016956
C34	O36	1.332600
C34	O35	1.197017
O36	H37	0.988647

Total SCF energy

	Value	Units
Total Energy	-1406.23642042	Eh
Nuclear Repulsion	1911.04433853	Eh
Electronic Energy	-3317.28075896	Eh
One Electron Energy	-5705.98879874	Eh
Two Electron Energy	2388.70803978	Eh
Potential Energy	-2806.88066142	Eh
Kinetic Energy	1400.64424099	Eh
Virial Ratio	2.00399258
Dispersion correction	-0.084229256	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.05125	-9.86954	4.18171
y	-1.66086	2.41152	0.75066
z	5.65568	-4.70044	0.95524
μ [Debye]			11.06855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23642042	Eh
Final Single Point Energy	-1406.32827358
Nuclear Repulsion	1911.04433853	Eh
Zero point vibrational energy	0.31050051	Eh
Dispersion correction	-0.084229256	Eh


Total enthalpy	-1405.99277795	Eh
Final Gibbs free energy	-1406.0576159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License