/GSH GSH-H_tc_340_OptFreq

Title:	/GSH GSH-H_tc_340_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302513
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_340_OptFreq
N	-2.620069	0.203145	1.624901
H	-3.113958	0.283672	2.501186
C	-3.029189	-0.864456	0.738262
H	-4.111991	-0.975812	0.783330
C	-2.359434	-2.181392	1.112351
O	-1.237047	-2.478800	0.766580
C	-1.661203	1.171332	1.474855
C	-0.795254	1.234617	0.200720
O	-1.498211	2.008302	2.333338
N	-0.027415	0.012621	-0.001292
H	-0.072689	2.012109	0.437948
C	-1.614973	1.708591	-1.005027
H	-0.476125	-0.894077	0.093855
H	-2.292157	0.943619	-1.382975
H	-2.225621	2.553333	-0.684584
O	-3.122696	-2.950175	1.877559
H	-2.634697	-3.754515	2.106172
H	-2.756287	-0.642214	-0.290057
S	-0.647123	2.215345	-2.449280
H	0.248014	2.976915	-1.808956
C	1.307170	0.015135	-0.024271
O	1.978988	1.059876	-0.030724
C	2.013607	-1.326104	-0.011918
H	2.646129	-1.300160	0.879608
H	1.304981	-2.140899	0.131721
C	2.875365	-1.635570	-1.256994
H	2.265791	-2.141518	-2.004156
H	3.652703	-2.344849	-0.964464
C	3.529275	-0.463642	-1.985805
H	4.237799	-0.848487	-2.722507
N	4.272240	0.453297	-1.063120
H	3.517779	0.815984	-0.397471
H	5.038119	-0.004395	-0.576727
C	2.565780	0.472724	-2.726561
O	2.871289	1.612079	-2.961881
O	1.423564	-0.113571	-3.034727
H	0.761236	0.579882	-3.244036
H	4.614797	1.253742	-1.598613

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	1.446817
N1	C7	1.370884
N1	H2	1.009102
C3	C5	1.524085
C3	H4	1.089445
C3	H18	1.086879
C5	O16	1.326326
C5	O6	1.211512
C7	C8	1.541847
C7	O9	1.209991
C8	C12	1.533107
C8	N10	1.457278
C8	H11	1.087599
N10	C21	1.334785
N10	H13	1.016118
C12	S19	1.810911
C12	H15	1.090488
C12	H14	1.089314
O16	H17	0.968179
S19	H20	1.338385
C21	C23	1.515958
C21	O22	1.242121
C23	C26	1.545513
C23	H24	1.093424
C23	H25	1.089346
C26	C29	1.527147
C26	H28	1.092202
C26	H27	1.088951
C29	C34	1.534218
C29	N31	1.498039
C29	H30	1.092173
N31	H32	1.069505
N31	H38	1.022160
N31	H33	1.016184
C34	O36	1.320366
C34	O35	1.202847
O36	H37	0.981512

Total SCF energy

	Value	Units
Total Energy	-1406.23376496	Eh
Nuclear Repulsion	1906.80192511	Eh
Electronic Energy	-3313.03569007	Eh
One Electron Energy	-5697.57064007	Eh
Two Electron Energy	2384.53495000	Eh
Potential Energy	-2806.87948085	Eh
Kinetic Energy	1400.64571589	Eh
Virial Ratio	2.00398962
Dispersion correction	-0.082615130	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.04644	-4.69686	2.34958
y	-5.70466	3.26815	-2.43650
z	-0.54224	0.23716	-0.30508
μ [Debye]			8.63843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23376496	Eh
Final Single Point Energy	-1406.32216555
Nuclear Repulsion	1906.80192511	Eh
Zero point vibrational energy	0.31113083	Eh
Dispersion correction	-0.082615130	Eh


Total enthalpy	-1405.98747573	Eh
Final Gibbs free energy	-1406.05265473	Eh

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