/GSH GSH-H_cc_020_OptFreq

Title:	/GSH GSH-H_cc_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303485
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_020_OptFreq
N	-0.646363	-1.996080	-3.084153
H	-0.216335	-1.900313	-3.993460
C	-1.167906	-3.295548	-2.747971
H	-1.912588	-3.230308	-1.952694
C	-0.072413	-4.269077	-2.301356
O	1.046617	-3.920314	-2.046885
C	-0.280072	-1.018302	-2.229237
C	-0.769490	-1.070461	-0.766518
O	0.388997	-0.067532	-2.615867
N	-0.012231	-0.127278	0.026300
H	-0.644365	-2.079367	-0.366487
C	-2.257484	-0.692096	-0.738642
H	-0.429111	0.785871	0.138996
H	-2.377526	0.308644	-1.160902
H	-2.830714	-1.365512	-1.373745
O	-0.439235	-5.547919	-2.183906
H	-1.354166	-5.696695	-2.446663
H	-1.683781	-3.701214	-3.621076
S	-2.979093	-0.610771	0.912471
H	-2.788301	-1.896391	1.233781
C	1.343592	-0.091194	0.057152
O	1.949214	0.958521	0.240742
C	2.086632	-1.410634	-0.081395
H	1.998213	-1.906927	0.889349
H	1.617605	-2.080715	-0.801798
C	3.564188	-1.211767	-0.406029
H	4.107075	-2.138464	-0.226330
H	3.985919	-0.448508	0.248221
C	3.833970	-0.822865	-1.862040
H	4.901452	-0.634718	-1.987941
N	3.098511	0.427982	-2.243339
H	3.569956	0.934278	-2.988674
H	2.138595	0.200280	-2.577003
C	3.423203	-1.907387	-2.854850
O	2.674571	-1.710753	-3.774673
O	4.001816	-3.063194	-2.559077
H	3.659981	-3.747340	-3.151720
H	2.977051	1.024082	-1.410564

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	1.440015
N1	C7	1.349481
N1	H2	1.010413
C3	C5	1.532099
C3	H18	1.092247
C3	H4	1.091455
C5	O16	1.335586
C5	O6	1.199425
C7	C8	1.543307
C7	O9	1.225194
C8	C12	1.535599
C8	N10	1.446235
C8	H11	1.092507
N10	C21	1.356654
N10	H13	1.010114
C12	S19	1.803748
C12	H14	1.092792
C12	H15	1.088778
O16	H17	0.963470
S19	H20	1.338828
C21	C23	1.520600
C21	O22	1.225718
C23	C26	1.525814
C23	H24	1.093832
C23	H25	1.089943
C26	C29	1.531011
C26	H28	1.090167
C26	H27	1.088938
C29	C34	1.526627
C29	N31	1.500302
C29	H30	1.091223
N31	H33	1.041450
N31	H38	1.031311
N31	H32	1.016917
C34	O36	1.325958
C34	O35	1.202160
O36	H37	0.967539

Total SCF energy

	Value	Units
Total Energy	-1406.22758348	Eh
Nuclear Repulsion	1977.34990930	Eh
Electronic Energy	-3383.57749278	Eh
One Electron Energy	-5837.57099452	Eh
Two Electron Energy	2453.99350175	Eh
Potential Energy	-2806.89013568	Eh
Kinetic Energy	1400.66255220	Eh
Virial Ratio	2.00397314
Dispersion correction	-0.084544743	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.72692	-1.25193	0.47499
y	0.04110	-0.77734	-0.73624
z	0.27203	-1.80432	-1.53229
μ [Debye]			4.48653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22758348	Eh
Final Single Point Energy	-1406.32607748
Nuclear Repulsion	1977.3499093	Eh
Zero point vibrational energy	0.31070609	Eh
Dispersion correction	-0.084544743	Eh


Total enthalpy	-1405.98467259	Eh
Final Gibbs free energy	-1406.04917333	Eh

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