/GSH GSH-H_ct_289_OptFreq

Title:	/GSH GSH-H_ct_289_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302852
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_289_OptFreq
N	-0.432597	-1.962470	1.984315
H	-0.272809	-1.000896	2.235015
C	-0.189751	-3.011029	2.963853
H	-0.135033	-2.572461	3.956114
C	1.149031	-3.659698	2.638379
O	2.169905	-3.412163	3.247817
C	-0.740166	-2.259375	0.704882
C	-0.955916	-1.065985	-0.222141
O	-0.861559	-3.417296	0.316948
N	0.020872	-0.010882	-0.000865
H	-1.910671	-0.640610	0.109486
C	-1.169636	-1.493834	-1.675274
H	-0.331927	0.929401	-0.106094
H	-1.935658	-2.267548	-1.698398
H	-1.543931	-0.644360	-2.243927
O	1.181721	-4.445400	1.570577
H	0.325377	-4.376970	1.077026
H	-0.994829	-3.746650	2.928590
S	0.272373	-2.173372	-2.523588
H	0.718092	-1.021421	-3.037495
C	1.400263	-0.002144	-0.006269
O	1.979779	1.062960	-0.024958
C	2.219899	-1.290216	0.060896
H	1.618437	-2.175495	0.249484
H	2.634290	-1.416172	-0.941392
C	3.361610	-1.115103	1.067639
H	2.994155	-1.138646	2.096994
H	3.801544	-0.131990	0.906672
C	4.477699	-2.140243	0.900082
H	4.802576	-2.167829	-0.143725
N	4.062849	-3.531047	1.275798
H	3.446110	-3.532817	2.125362
H	3.544856	-4.000187	0.535872
C	5.724682	-1.863833	1.740890
O	6.280120	-2.734547	2.358706
O	6.114119	-0.601388	1.661463
H	6.926813	-0.488278	2.175852
H	4.906722	-4.062049	1.514547

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	1.455316
N1	C7	1.348963
N1	H2	1.006483
C3	C5	1.522840
C3	H18	1.091115
C3	H4	1.086240
C5	O16	1.326121
C5	O6	1.214443
C7	C8	1.526466
C7	O9	1.227196
C8	C12	1.529813
C8	N10	1.454758
C8	H11	1.096575
N10	C21	1.379429
N10	H13	1.009788
C12	S19	1.805768
C12	H14	1.089017
C12	H15	1.088609
O16	H17	0.990757
S19	H20	1.337818
C21	C23	1.528216
C21	O22	1.212697
C23	C26	1.532221
C23	H25	1.091864
C23	H24	1.086757
C26	C29	1.524678
C26	H27	1.093229
C26	H28	1.089019
C29	C34	1.529159
C29	N31	1.499199
C29	H30	1.093544
N31	H32	1.049823
N31	H38	1.025225
N31	H33	1.017792
C34	O36	1.323532
C34	O35	1.203474
O36	H37	0.968432

Total SCF energy

	Value	Units
Total Energy	-1406.23503327	Eh
Nuclear Repulsion	1909.39362801	Eh
Electronic Energy	-3315.62866128	Eh
One Electron Energy	-5701.57284001	Eh
Two Electron Energy	2385.94417872	Eh
Potential Energy	-2806.88891657	Eh
Kinetic Energy	1400.65388330	Eh
Virial Ratio	2.00398467
Dispersion correction	-0.083845145	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73182	3.01692	0.28509
y	1.24825	-1.59692	-0.34867
z	-0.90901	1.58348	0.67447
μ [Debye]			2.06146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23503327	Eh
Final Single Point Energy	-1406.3240913
Nuclear Repulsion	1909.39362801	Eh
Zero point vibrational energy	0.31146334	Eh
Dispersion correction	-0.083845145	Eh


Total enthalpy	-1405.98957779	Eh
Final Gibbs free energy	-1406.05421149	Eh

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