/GSH GSH-H_ct_180_OptFreq

Title:	/GSH GSH-H_ct_180_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302955
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_180_OptFreq
N	-0.369477	-1.994588	2.092373
H	-0.495610	-1.045688	2.401505
C	-0.104091	-3.020118	3.095879
H	0.566638	-3.764991	2.662235
C	-1.382724	-3.705686	3.596735
O	-1.751352	-3.610577	4.729698
C	-0.640872	-2.308527	0.810702
C	-0.948541	-1.126885	-0.116904
O	-0.674939	-3.462026	0.405980
N	0.009244	-0.029676	0.003195
H	-1.888466	-0.718460	0.271594
C	-1.234610	-1.552966	-1.557440
H	-0.380150	0.900999	-0.055172
H	-2.016987	-2.309427	-1.553774
H	-1.617402	-0.687546	-2.100021
O	-2.056001	-4.406082	2.675730
H	-1.597074	-4.383008	1.820259
H	0.376674	-2.555565	3.952752
S	0.171989	-2.143526	-2.517842
H	0.234750	-3.356645	-1.958106
C	1.350903	-0.011214	0.014222
O	1.917947	1.095648	0.043656
C	2.185953	-1.272495	0.022797
H	1.588635	-2.159143	0.202798
H	2.557627	-1.387212	-0.998214
C	3.340631	-1.207815	1.039422
H	3.596272	-2.223911	1.338386
H	3.031482	-0.682408	1.945622
C	4.639025	-0.577195	0.522548
H	5.410009	-0.666882	1.289864
N	4.476277	0.865930	0.172401
H	4.942059	1.025904	-0.728715
H	3.413033	1.074802	0.074050
C	5.171484	-1.258186	-0.736819
O	5.440552	-0.645254	-1.735895
O	5.298146	-2.567893	-0.573852
H	5.666704	-2.954773	-1.381776
H	4.876263	1.482150	0.874147

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	1.459166
N1	C7	1.347180
N1	H2	1.005924
C3	C5	1.534849
C3	H4	1.092136
C3	H18	1.086819
C5	O16	1.338696
C5	O6	1.195214
C7	C8	1.533425
C7	O9	1.222915
C8	C12	1.529223
C8	N10	1.461384
C8	H11	1.095993
N10	C21	1.341831
N10	H13	1.010540
C12	S19	1.802680
C12	H15	1.090814
C12	H14	1.088283
O16	H17	0.971070
S19	H20	1.337498
C21	C23	1.512684
C21	O22	1.244005
C23	C26	1.539802
C23	H25	1.092596
C23	H24	1.084128
C26	C29	1.533189
C26	H28	1.092165
C26	H27	1.089579
C29	C34	1.527503
C29	N31	1.493887
C29	H30	1.091437
N31	H33	1.088020
N31	H32	1.026915
N31	H38	1.015954
C34	O36	1.325871
C34	O35	1.202596
O36	H37	0.968634

Total SCF energy

	Value	Units
Total Energy	-1406.23096760	Eh
Nuclear Repulsion	1841.35000433	Eh
Electronic Energy	-3247.58097194	Eh
One Electron Energy	-5565.60556867	Eh
Two Electron Energy	2318.02459673	Eh
Potential Energy	-2806.87250134	Eh
Kinetic Energy	1400.64153374	Eh
Virial Ratio	2.00399062
Dispersion correction	-0.080865828	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.23856	-2.29585	3.94271
y	5.54725	-2.60087	2.94638
z	0.67046	-1.26703	-0.59656
μ [Debye]			12.60230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2309676	Eh
Final Single Point Energy	-1406.31653385
Nuclear Repulsion	1841.35000433	Eh
Zero point vibrational energy	0.31059465	Eh
Dispersion correction	-0.080865828	Eh


Total enthalpy	-1405.98281754	Eh
Final Gibbs free energy	-1406.04838028	Eh

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