/GSH GSH-H_ct_230_OptFreq

Title:	/GSH GSH-H_ct_230_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302909
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_ct_230_OptFreq
N	-2.126094	-3.050005	-0.349094
H	-2.738525	-2.659145	-1.050719
C	-2.022298	-4.486947	-0.270047
H	-1.865465	-4.817370	0.755436
C	-0.862297	-4.974408	-1.130344
O	-0.332604	-4.313443	-1.991752
C	-1.028138	-2.331328	-0.021316
C	-0.986611	-0.923281	-0.610994
O	-0.135018	-2.810991	0.662786
N	-0.009504	-0.031348	0.009300
H	-1.959209	-0.472781	-0.399544
C	-0.806064	-0.914324	-2.150346
H	-0.308358	0.931954	-0.067953
H	-0.665885	0.126716	-2.442037
H	0.092546	-1.451221	-2.446065
O	-0.492422	-6.214604	-0.820258
H	0.268850	-6.442610	-1.374346
H	-2.944754	-4.942918	-0.631522
S	-2.191091	-1.518963	-3.144354
H	-1.759576	-2.780709	-3.253983
C	1.374565	-0.028097	-0.041423
O	1.966874	1.022565	-0.170071
C	2.178631	-1.285104	0.284933
H	3.157926	-0.869380	0.539167
H	1.715923	-1.734091	1.164183
C	2.333825	-2.348481	-0.809920
H	3.055362	-2.028273	-1.566094
H	1.394760	-2.566064	-1.311250
C	2.764119	-3.679162	-0.189470
H	1.969482	-4.054958	0.453924
N	3.984438	-3.454053	0.683824
H	4.788153	-3.207324	0.101276
H	3.800828	-2.686716	1.333562
C	3.123365	-4.737670	-1.226717
O	2.415009	-5.641265	-1.550476
O	4.352205	-4.505400	-1.724777
H	4.553532	-5.165121	-2.404345
H	4.228039	-4.284956	1.223618

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	1.442853
N1	C7	1.352569
N1	H2	1.010010
C3	C5	1.524248
C3	H18	1.090641
C3	H4	1.088757
C5	O16	1.330807
C5	O6	1.208087
C7	C8	1.527102
C7	O9	1.223003
C8	C12	1.549930
C8	N10	1.461180
C8	H11	1.092524
N10	C21	1.385002
N10	H13	1.011550
C12	S19	1.808850
C12	H14	1.090183
C12	H15	1.087754
O16	H17	0.968780
S19	H20	1.337994
C21	C23	1.527448
C21	O22	1.212960
C23	C26	1.534131
C23	H24	1.093837
C23	H25	1.090307
C26	C29	1.529975
C26	H27	1.093137
C26	H28	1.086516
C29	C34	1.524919
C29	N31	1.517397
C29	H30	1.089324
N31	H32	1.022837
N31	H33	1.022095
N31	H38	1.020352
C34	O36	1.346128
C34	O35	1.192926
O36	H37	0.968286

Total SCF energy

	Value	Units
Total Energy	-1406.19797497	Eh
Nuclear Repulsion	1935.85463971	Eh
Electronic Energy	-3342.05261468	Eh
One Electron Energy	-5755.59625601	Eh
Two Electron Energy	2413.54364133	Eh
Potential Energy	-2806.83120933	Eh
Kinetic Energy	1400.63323436	Eh
Virial Ratio	2.00397302
Dispersion correction	-0.083405585	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59036	-2.85931	3.73105
y	0.80687	-2.83743	-2.03056
z	4.24765	-2.77401	1.47364
μ [Debye]			11.42836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19797497	Eh
Final Single Point Energy	-1406.28900123
Nuclear Repulsion	1935.85463971	Eh
Zero point vibrational energy	0.31159839	Eh
Dispersion correction	-0.083405585	Eh


Total enthalpy	-1405.95175397	Eh
Final Gibbs free energy	-1406.01677757	Eh

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