/GSH GSH-H_tt_341_OptFreq

Title:	/GSH GSH-H_tt_341_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302151
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_tt_341_OptFreq
N	0.298655	3.331253	-1.097005
H	0.229793	3.667739	-0.145046
C	1.141245	4.092030	-2.006506
H	0.982284	3.737867	-3.020716
C	2.600570	3.877739	-1.624977
O	3.353539	3.109310	-2.176300
C	0.090215	2.024283	-1.305272
C	-0.647905	1.225268	-0.217457
O	0.404658	1.450649	-2.349085
N	0.103048	0.001994	0.024129
H	-1.575734	0.920909	-0.710009
C	-1.062436	1.962243	1.055247
H	-0.385853	-0.873624	-0.037831
H	-1.713619	2.793738	0.781528
H	-1.642081	1.269592	1.664237
O	2.941306	4.613749	-0.570670
H	3.850823	4.401104	-0.319369
H	0.887370	5.147926	-1.931420
S	0.348698	2.572124	2.029874
H	-0.403309	3.160172	2.967893
C	1.455276	-0.010646	0.007427
O	2.108446	1.025395	-0.026714
C	2.122982	-1.367310	-0.035994
H	2.402280	-1.629827	0.987451
H	1.438732	-2.137724	-0.391224
C	3.395072	-1.335753	-0.884289
H	3.862273	-2.319520	-0.835699
H	4.101573	-0.622537	-0.456456
C	3.240328	-1.017004	-2.373223
H	4.210128	-1.195199	-2.845978
N	2.904290	0.413044	-2.669033
H	1.902329	0.669744	-2.519468
H	3.425448	1.071557	-2.084101
C	2.255648	-1.932372	-3.096344
O	1.930533	-3.011830	-2.699120
O	1.846029	-1.382470	-4.250555
H	1.254268	-2.002666	-4.699130
H	3.103724	0.637784	-3.641875

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	1.454624
N1	C7	1.339773
N1	H2	1.012023
C3	C5	1.523520
C3	H18	1.088580
C3	H4	1.085966
C5	O16	1.330179
C5	O6	1.208885
C7	C8	1.538372
C7	O9	1.231859
C8	C12	1.527987
C8	N10	1.455573
C8	H11	1.093667
N10	C21	1.352390
N10	H13	1.004774
C12	S19	1.820207
C12	H14	1.091029
C12	H15	1.089322
O16	H17	0.967260
S19	H20	1.338355
C21	C23	1.512698
C21	O22	1.225226
C23	C26	1.529318
C23	H24	1.092869
C23	H25	1.089919
C26	C29	1.530513
C26	H28	1.091266
C26	H27	1.090154
C29	C34	1.526564
C29	N31	1.498487
C29	H30	1.093509
N31	H32	1.045079
N31	H33	1.023421
N31	H38	1.018186
C34	O36	1.342529
C34	O35	1.195289
O36	H37	0.967494

Total SCF energy

	Value	Units
Total Energy	-1406.25035527	Eh
Nuclear Repulsion	1951.86646072	Eh
Electronic Energy	-3358.11681599	Eh
One Electron Energy	-5788.10922385	Eh
Two Electron Energy	2429.99240786	Eh
Potential Energy	-2806.94115600	Eh
Kinetic Energy	1400.69080073	Eh
Virial Ratio	2.00396915
Dispersion correction	-0.084438496	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79839	0.77229	-0.02610
y	-2.73092	2.44298	-0.28794
z	1.38241	-1.99991	-0.61751
μ [Debye]			1.73310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25035527	Eh
Final Single Point Energy	-1406.34081791
Nuclear Repulsion	1951.86646072	Eh
Zero point vibrational energy	0.31176914	Eh
Dispersion correction	-0.084438496	Eh


Total enthalpy	-1406.00473425	Eh
Final Gibbs free energy	-1406.0693036	Eh

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