/GSH GSH-H_tt_321_OptFreq

Title:	/GSH GSH-H_tt_321_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302168
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_321_OptFreq
N	-0.020496	2.106293	-2.125635
H	-0.085103	2.927789	-1.552860
C	0.209914	2.251306	-3.539684
H	-0.495877	1.625317	-4.092862
C	1.622216	1.863527	-3.972569
O	2.526250	1.628367	-3.219527
C	0.022008	0.885955	-1.554928
C	-0.361175	0.781863	-0.064674
O	0.273232	-0.118909	-2.205748
N	0.350147	-0.347734	0.508044
H	-1.420233	0.512039	-0.057090
C	-0.194988	2.066692	0.749213
H	-0.164615	-1.188174	0.702851
H	0.814793	2.458167	0.643108
H	-0.922180	2.803522	0.406432
O	1.808747	1.792023	-5.296241
H	1.004595	1.985216	-5.790217
H	0.032508	3.290127	-3.824061
S	-0.545198	1.680321	2.487247
H	-0.816161	2.933312	2.866711
C	1.689741	-0.408589	0.406669
O	2.342761	0.564848	0.036565
C	2.353121	-1.737493	0.721712
H	2.492145	-1.790222	1.804572
H	1.690167	-2.562965	0.449404
C	3.718750	-1.861885	0.044779
H	4.230742	-2.745710	0.424924
H	4.329962	-0.996182	0.302149
C	3.690992	-1.999999	-1.485481
H	4.717443	-2.103344	-1.838320
N	3.087741	-0.811942	-2.159508
H	2.081385	-0.957075	-2.348785
H	3.126516	0.021788	-1.553296
C	2.899398	-3.220522	-1.938077
O	1.880345	-3.148054	-2.568934
O	3.474489	-4.347774	-1.524864
H	2.945941	-5.098577	-1.830833
H	3.525868	-0.583695	-3.049070

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	1.440018
N1	C7	1.347864
N1	H2	1.003544
C3	C5	1.527206
C3	H4	1.093622
C3	H18	1.091555
C5	O16	1.338661
C5	O6	1.199854
C7	C8	1.542246
C7	O9	1.223287
C8	C12	1.529972
C8	N10	1.452575
C8	H11	1.092916
N10	C21	1.344802
N10	H13	1.004624
C12	S19	1.814578
C12	H15	1.090516
C12	H14	1.088195
O16	H17	0.963326
S19	H20	1.336937
C21	C23	1.518325
C21	O22	1.229224
C23	C26	1.529266
C23	H25	1.093190
C23	H24	1.093020
C26	C29	1.536731
C26	H28	1.090532
C26	H27	1.089859
C29	C34	1.523529
C29	N31	1.493219
C29	H30	1.090311
N31	H32	1.034235
N31	H33	1.031553
N31	H38	1.017533
C34	O36	1.331229
C34	O35	1.200709
O36	H37	0.967825

Total SCF energy

	Value	Units
Total Energy	-1406.23591495	Eh
Nuclear Repulsion	1861.27272309	Eh
Electronic Energy	-3267.50863804	Eh
One Electron Energy	-5607.16291606	Eh
Two Electron Energy	2339.65427802	Eh
Potential Energy	-2806.88853426	Eh
Kinetic Energy	1400.65261931	Eh
Virial Ratio	2.00398621
Dispersion correction	-0.082576431	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28208	-1.24633	0.03574
y	0.78470	-1.10684	-0.32214
z	2.06068	-3.01988	-0.95920
μ [Debye]			2.57352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23591495	Eh
Final Single Point Energy	-1406.33728
Nuclear Repulsion	1861.27272309	Eh
Zero point vibrational energy	0.3105762	Eh
Dispersion correction	-0.082576431	Eh


Total enthalpy	-1405.98623814	Eh
Final Gibbs free energy	-1406.05229996	Eh

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