/GSH GSH-H_tt_110_OptFreq

Title:	/GSH GSH-H_tt_110_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302369
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_tt_110_OptFreq
N	-3.091348	1.654401	0.781900
H	-2.816524	2.620180	0.699453
C	-4.481640	1.327741	1.004088
H	-4.561014	0.411324	1.586701
C	-5.312442	1.118400	-0.253358
O	-6.416487	0.659707	-0.237256
C	-2.240561	0.714746	0.333276
C	-0.841942	1.202384	-0.064222
O	-2.530089	-0.466430	0.225688
N	-0.018909	0.002966	-0.085031
H	-0.447632	1.898986	0.676628
C	-0.841500	1.876264	-1.446814
H	-0.554705	-0.858430	-0.100117
H	0.194896	2.029051	-1.745455
H	-1.313813	1.225797	-2.182353
O	-4.695157	1.530755	-1.384614
H	-5.310947	1.357889	-2.109821
H	-4.951589	2.128053	1.576169
S	-1.610967	3.511583	-1.482860
H	-2.862214	3.098508	-1.714342
C	1.300801	0.006710	-0.037481
O	1.940718	1.081483	0.031760
C	1.991391	-1.338772	-0.112857
H	1.298319	-2.114227	0.215523
H	2.190448	-1.543094	-1.168439
C	3.284241	-1.474028	0.703453
H	3.540859	-2.532776	0.731302
H	3.117029	-1.167212	1.739592
C	4.526137	-0.751159	0.174716
H	5.397521	-1.097152	0.736739
N	4.423025	0.729088	0.357964
H	3.359207	0.996672	0.176014
H	4.660263	0.995134	1.310305
C	4.822259	-1.098117	-1.282906
O	4.588710	-2.167164	-1.759838
O	5.411356	-0.077978	-1.930656
H	5.628065	-0.360915	-2.830654
H	5.043067	1.221437	-0.282863

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	1.445333
N1	C7	1.344639
N1	H2	1.007499
C3	C5	1.521587
C3	H18	1.090242
C3	H4	1.088833
C5	O16	1.353077
C5	O6	1.195648
C7	C8	1.533601
C7	O9	1.220892
C8	C12	1.538075
C8	N10	1.454792
C8	H11	1.090685
N10	C21	1.320572
N10	H13	1.014548
C12	S19	1.807663
C12	H15	1.089589
C12	H14	1.089333
O16	H17	0.966957
S19	H20	1.337847
C21	C23	1.514238
C21	O22	1.252767
C23	C26	1.534965
C23	H25	1.093446
C23	H24	1.090648
C26	C29	1.531146
C26	H28	1.093472
C26	H27	1.089759
C29	C34	1.527328
C29	N31	1.495106
C29	H30	1.093111
N31	H32	1.111942
N31	H38	1.018587
N31	H33	1.016866
C34	O36	1.344358
C34	O35	1.193680
O36	H37	0.967994

Total SCF energy

	Value	Units
Total Energy	-1406.25100347	Eh
Nuclear Repulsion	1757.34219639	Eh
Electronic Energy	-3163.59319986	Eh
One Electron Energy	-5399.46965980	Eh
Two Electron Energy	2235.87645995	Eh
Potential Energy	-2806.89431094	Eh
Kinetic Energy	1400.64330747	Eh
Virial Ratio	2.00400366
Dispersion correction	-0.077201351	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.14700	-6.51869	5.62831
y	-2.31863	2.51513	0.19650
z	4.50446	-3.61520	0.88926
μ [Debye]			14.49208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25100347	Eh
Final Single Point Energy	-1406.33331419
Nuclear Repulsion	1757.34219639	Eh
Zero point vibrational energy	0.30946641	Eh
Dispersion correction	-0.077201351	Eh


Total enthalpy	-1406.00016031	Eh
Final Gibbs free energy	-1406.06627283	Eh

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