/GSH GSH-H_cc_379_OptFreq

Title:	/GSH GSH-H_cc_379_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303135
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_379_OptFreq
N	-2.144218	-1.435709	-1.901903
H	-2.910145	-1.096842	-2.466556
C	-1.006503	-2.002780	-2.613169
H	-1.326513	-2.229689	-3.631895
C	-0.491632	-3.303752	-2.006794
O	0.671212	-3.602479	-2.034032
C	-2.022675	-0.736753	-0.725328
C	-0.823195	-1.055887	0.184613
O	-2.831052	0.092771	-0.377580
N	0.077385	0.083833	0.102019
H	-0.286047	-1.935410	-0.148987
C	-1.328496	-1.295040	1.611641
H	-0.349560	0.999174	0.172978
H	-1.946204	-0.460394	1.935943
H	-1.957462	-2.186508	1.617978
O	-1.405891	-4.088401	-1.427978
H	-2.273691	-3.665092	-1.471265
H	-0.166715	-1.311890	-2.685588
S	0.003480	-1.597874	2.793371
H	0.250445	-0.319285	3.097912
C	1.408860	0.086142	0.062343
O	2.018298	1.176815	0.064189
C	2.218191	-1.192462	0.006528
H	2.905711	-1.120645	0.853008
H	1.625787	-2.082629	0.188800
C	2.996907	-1.400971	-1.309172
H	2.338005	-1.838304	-2.058026
H	3.772316	-2.145325	-1.118394
C	3.638378	-0.170117	-1.939850
H	4.384428	-0.480472	-2.675314
N	4.320298	0.686183	-0.914862
H	3.499546	1.018638	-0.285174
H	5.011464	0.159929	-0.385882
C	2.631533	0.705962	-2.689956
O	1.557171	0.330997	-3.058795
O	3.142255	1.922068	-2.921211
H	2.496359	2.452314	-3.408942
H	4.767958	1.493618	-1.344944

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	1.456662
N1	C7	1.373914
N1	H2	1.010103
C3	C5	1.524897
C3	H4	1.091649
C3	H18	1.089870
C5	O16	1.336627
C5	O6	1.200910
C7	C8	1.539023
C7	O9	1.209344
C8	C12	1.532623
C8	N10	1.454932
C8	H11	1.083226
N10	C21	1.332068
N10	H13	1.012505
C12	S19	1.806199
C12	H15	1.091033
C12	H14	1.087828
O16	H17	0.966510
S19	H20	1.337358
C21	C23	1.514252
C21	O22	1.249394
C23	C26	1.543030
C23	H24	1.092872
C23	H25	1.084695
C26	C29	1.524546
C26	H28	1.091658
C26	H27	1.089125
C29	C34	1.530983
C29	N31	1.499622
C29	H30	1.092620
N31	H32	1.086585
N31	H38	1.018490
N31	H33	1.017091
C34	O36	1.339115
C34	O35	1.196200
O36	H37	0.967587

Total SCF energy

	Value	Units
Total Energy	-1406.22459716	Eh
Nuclear Repulsion	1923.41392078	Eh
Electronic Energy	-3329.63851794	Eh
One Electron Energy	-5730.13800347	Eh
Two Electron Energy	2400.49948554	Eh
Potential Energy	-2806.86036217	Eh
Kinetic Energy	1400.63576501	Eh
Virial Ratio	2.00399021
Dispersion correction	-0.083928814	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.27908	-5.01374	3.26534
y	0.81208	0.90149	1.71356
z	-0.45807	-0.78927	-1.24734
μ [Debye]			9.89495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22459716	Eh
Final Single Point Energy	-1406.3143044
Nuclear Repulsion	1923.41392078	Eh
Zero point vibrational energy	0.3105559	Eh
Dispersion correction	-0.083928814	Eh


Total enthalpy	-1405.98001858	Eh
Final Gibbs free energy	-1406.04553733	Eh

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