/GSH GSH-H_tt_139_OptFreq

Title:	/GSH GSH-H_tt_139_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302341
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_139_OptFreq
N	-0.528511	2.921196	-2.156858
H	-0.967377	3.552762	-1.511580
C	0.162820	3.464743	-3.313395
H	-0.133598	2.956434	-4.228189
C	1.678051	3.299683	-3.174748
O	2.387968	2.993971	-4.092999
C	-0.251725	1.659439	-1.779150
C	-0.768228	1.183102	-0.409303
O	0.384382	0.906296	-2.505624
N	0.007485	0.018548	-0.000330
H	-1.775005	0.799699	-0.601209
C	-0.942320	2.261987	0.676496
H	-0.455597	-0.871023	-0.073242
H	-1.859232	2.819689	0.472226
H	-1.106044	1.754791	1.625807
O	2.199430	3.480921	-1.951665
H	1.530713	3.632753	-1.260837
H	-0.077784	4.524475	-3.403487
S	0.317433	3.546895	0.902602
H	1.332912	2.745946	1.235299
C	1.358541	0.002998	-0.043162
O	2.018339	1.040454	-0.054419
C	2.035184	-1.343095	-0.159206
H	2.899181	-1.342434	0.507351
H	1.369660	-2.148001	0.156482
C	2.477686	-1.620737	-1.607719
H	1.623029	-1.549174	-2.285732
H	2.838102	-2.647469	-1.662460
C	3.619275	-0.753901	-2.145789
H	4.411335	-0.665534	-1.397005
N	3.185719	0.638846	-2.469983
H	2.291172	0.651928	-2.972882
H	2.997084	1.147028	-1.591443
C	4.262825	-1.411667	-3.370048
O	4.391586	-2.592426	-3.488170
O	4.695233	-0.496648	-4.251984
H	5.129534	-0.951127	-4.987619
H	3.864947	1.145893	-3.038101

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	1.452914
N1	C7	1.345847
N1	H2	1.003924
C3	C5	1.530488
C3	H18	1.090431
C3	H4	1.087699
C5	O16	1.341870
C5	O6	1.200261
C7	C8	1.539530
C7	O9	1.224590
C8	C12	1.540539
C8	N10	1.457798
C8	H11	1.094269
N10	C21	1.351824
N10	H13	1.005534
C12	S19	1.813585
C12	H14	1.092468
C12	H15	1.088689
O16	H17	0.973385
S19	H20	1.335442
C21	C23	1.511052
C21	O22	1.229543
C23	C26	1.539832
C23	H24	1.091233
C23	H25	1.091080
C26	C29	1.531062
C26	H27	1.093280
C26	H28	1.089530
C29	C34	1.531543
C29	N31	1.494261
C29	H30	1.093547
N31	H33	1.032310
N31	H32	1.026301
N31	H38	1.020395
C34	O36	1.342404
C34	O35	1.193618
O36	H37	0.967640

Total SCF energy

	Value	Units
Total Energy	-1406.24327343	Eh
Nuclear Repulsion	1962.48057566	Eh
Electronic Energy	-3368.72384909	Eh
One Electron Energy	-5807.82578502	Eh
Two Electron Energy	2439.10193593	Eh
Potential Energy	-2806.93012174	Eh
Kinetic Energy	1400.68684831	Eh
Virial Ratio	2.00396693
Dispersion correction	-0.086429388	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42128	3.26284	-1.15845
y	-4.43540	3.71263	-0.72278
z	4.11261	-3.47594	0.63666
μ [Debye]			3.82939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24327343	Eh
Final Single Point Energy	-1406.33598314
Nuclear Repulsion	1962.48057566	Eh
Zero point vibrational energy	0.31166956	Eh
Dispersion correction	-0.086429388	Eh


Total enthalpy	-1406.00022204	Eh
Final Gibbs free energy	-1406.06435314	Eh

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