/GSH GSH-H_tc_202_OptFreq

Title:	/GSH GSH-H_tc_202_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302646
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_tc_202_OptFreq
N	-1.687380	2.917808	-2.067580
H	-1.554125	3.280461	-2.999138
C	-2.597829	3.628719	-1.190107
H	-2.093879	4.266745	-0.465572
C	-3.547032	2.705090	-0.428464
O	-3.803745	2.856273	0.730008
C	-0.752183	1.970137	-1.740566
C	-0.752805	1.387751	-0.302566
O	0.019002	1.547898	-2.569630
N	0.154153	0.252697	-0.273228
H	-1.741587	0.976213	-0.091249
C	-0.431916	2.423517	0.791597
H	-0.243668	-0.662872	-0.388491
H	0.368797	3.085839	0.477263
H	-1.327228	2.994421	1.016462
O	-4.070468	1.692044	-1.140060
H	-3.739224	1.712185	-2.046029
H	-3.213991	4.278738	-1.814958
S	0.030047	1.567919	2.331694
H	-0.408108	2.509265	3.173485
C	1.485931	0.369940	-0.269088
O	2.049428	1.470439	-0.255105
C	2.282952	-0.909738	-0.130507
H	1.683876	-1.773649	-0.420033
H	3.128524	-0.853983	-0.818055
C	2.756257	-1.114599	1.320695
H	3.106076	-2.141019	1.428178
H	1.913913	-0.997234	2.007350
C	3.906742	-0.225722	1.802202
H	4.177067	-0.530263	2.816428
N	3.549358	1.222550	1.841035
H	3.103050	1.481916	0.908503
H	2.842994	1.424462	2.550581
C	5.180664	-0.313637	0.965433
O	5.824028	0.655975	0.669444
O	5.485777	-1.570043	0.656892
H	6.324922	-1.577762	0.173556
H	4.389394	1.784708	1.979874

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	1.450610
N1	C7	1.370989
N1	H2	1.008501
C3	C5	1.527801
C3	H18	1.092071
C3	H4	1.089033
C5	O16	1.344104
C5	O6	1.196167
C7	C8	1.551457
C7	O9	1.208453
C8	C12	1.540446
C8	N10	1.453197
C8	H11	1.091654
N10	C21	1.336935
N10	H13	1.004895
C12	S19	1.821361
C12	H14	1.085642
C12	H15	1.085394
O16	H17	0.964836
S19	H20	1.336684
C21	C23	1.513943
C21	O22	1.236456
C23	C26	1.540121
C23	H25	1.091248
C23	H24	1.090440
C26	C29	1.531524
C26	H28	1.093075
C26	H27	1.089708
C29	C34	1.526692
C29	N31	1.492221
C29	H30	1.092920
N31	H32	1.065869
N31	H33	1.021359
N31	H38	1.020274
C34	O36	1.329228
C34	O35	1.200697
O36	H37	0.968420

Total SCF energy

	Value	Units
Total Energy	-1406.21809712	Eh
Nuclear Repulsion	1893.27064344	Eh
Electronic Energy	-3299.48874056	Eh
One Electron Energy	-5670.65759118	Eh
Two Electron Energy	2371.16885062	Eh
Potential Energy	-2806.85499582	Eh
Kinetic Energy	1400.63689870	Eh
Virial Ratio	2.00398476
Dispersion correction	-0.083223204	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41995	-1.13937	2.28058
y	-1.48629	0.67547	-0.81082
z	3.92272	-2.89527	1.02745
μ [Debye]			6.68359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21809712	Eh
Final Single Point Energy	-1406.31342043
Nuclear Repulsion	1893.27064344	Eh
Zero point vibrational energy	0.31096442	Eh
Dispersion correction	-0.083223204	Eh


Total enthalpy	-1405.97177296	Eh
Final Gibbs free energy	-1406.03696276	Eh

Report data

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