/GSH GSH-H_cc_351_OptFreq

Title:	/GSH GSH-H_cc_351_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303160
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_351_OptFreq
N	-0.800107	-2.642803	-2.236517
H	-1.122989	-2.718306	-3.191379
C	-0.588053	-3.895345	-1.533407
H	0.035504	-3.751010	-0.655856
C	0.128939	-4.868563	-2.447897
O	1.198656	-5.394543	-2.214963
C	-1.094170	-1.422285	-1.684879
C	-0.849396	-1.177300	-0.186998
O	-1.515226	-0.515018	-2.368596
N	0.012583	-0.021841	-0.010864
H	-0.393533	-2.034288	0.302312
C	-2.197703	-0.915454	0.484609
H	-0.400252	0.882846	-0.187543
H	-2.046394	-0.761141	1.552597
H	-2.652783	-0.017204	0.069220
O	-0.552763	-5.104497	-3.559013
H	-0.055874	-5.721341	-4.116033
H	-1.528319	-4.355212	-1.210634
S	-3.340957	-2.306325	0.304021
H	-3.816861	-1.964419	-0.899035
C	1.372758	-0.026169	-0.035163
O	2.031926	0.993408	-0.056934
C	2.042717	-1.396448	-0.018609
H	1.803275	-1.909654	0.916735
H	1.630717	-1.999337	-0.828510
C	3.547530	-1.240207	-0.189435
H	3.918643	-0.506370	0.528946
H	3.749809	-0.840401	-1.187634
C	4.313488	-2.554965	-0.014900
H	4.319960	-2.891312	1.020786
N	5.733755	-2.337119	-0.471812
H	5.732419	-2.605402	-1.472872
H	6.025671	-1.366202	-0.362965
C	3.780899	-3.644369	-0.948689
O	4.288770	-3.802120	-2.035283
O	2.757396	-4.278339	-0.443195
H	2.272822	-4.828122	-1.126100
H	6.399794	-2.938215	0.012490

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	1.451961
N1	C7	1.371292
N1	H2	1.010799
C3	C5	1.515758
C3	H18	1.095336
C3	H4	1.086164
C5	O16	1.324749
C5	O6	1.214581
C7	C8	1.537394
C7	O9	1.211565
C8	C12	1.528905
C8	N10	1.452280
C8	H11	1.087044
N10	C21	1.360399
N10	H13	1.010003
C12	S19	1.809465
C12	H14	1.089635
C12	H15	1.089265
O16	H17	0.968332
S19	H20	1.338181
C21	C23	1.525380
C21	O22	1.214296
C23	C26	1.522516
C23	H24	1.093426
C23	H25	1.090486
C26	C29	1.531582
C26	H28	1.094149
C26	H27	1.091931
C29	C34	1.530495
C29	N31	1.507774
C29	H30	1.088952
N31	H32	1.036387
N31	H33	1.019678
N31	H38	1.019545
C34	O36	1.305757
C34	O35	1.209754
O36	H37	1.001715

Total SCF energy

	Value	Units
Total Energy	-1406.21947970	Eh
Nuclear Repulsion	1845.22981418	Eh
Electronic Energy	-3251.44929387	Eh
One Electron Energy	-5574.48120963	Eh
Two Electron Energy	2323.03191576	Eh
Potential Energy	-2806.83294401	Eh
Kinetic Energy	1400.61346432	Eh
Virial Ratio	2.00400254
Dispersion correction	-0.079613714	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.26284	-4.25369	5.00915
y	2.00174	-3.74504	-1.74330
z	5.55699	-4.65410	0.90289
μ [Debye]			13.67523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2194797	Eh
Final Single Point Energy	-1406.30407249
Nuclear Repulsion	1845.22981418	Eh
Zero point vibrational energy	0.31036841	Eh
Dispersion correction	-0.079613714	Eh


Total enthalpy	-1405.96984926	Eh
Final Gibbs free energy	-1406.03615532	Eh

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