/GSH GSH-H_tc_322_OptFreq

Title:	/GSH GSH-H_tc_322_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302531
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_322_OptFreq
N	-0.947240	2.271423	-2.163537
H	-1.467745	2.334318	-3.025831
C	0.330536	2.946086	-2.123176
H	0.259017	3.940198	-1.662826
C	0.887760	3.190073	-3.509697
O	2.071897	3.262809	-3.763595
C	-1.456374	1.341879	-1.310294
C	-0.876679	1.125016	0.106182
O	-2.414384	0.665371	-1.621649
N	0.052376	-0.014210	0.086301
H	-1.750555	0.747123	0.638301
C	-0.397081	2.343757	0.885945
H	-0.396899	-0.914193	0.044151
H	0.506326	2.784015	0.483651
H	-1.206129	3.074088	0.860133
O	-0.050558	3.391606	-4.423606
H	0.370619	3.563064	-5.278064
H	1.068102	2.372945	-1.568193
S	-0.102558	1.820741	2.599860
H	0.151205	3.038335	3.089390
C	1.381175	-0.005772	0.091060
O	2.065073	1.033510	0.076455
C	2.079537	-1.350819	0.152403
H	2.664661	-1.334086	1.076812
H	1.365950	-2.167123	0.261058
C	2.984515	-1.661048	-1.056543
H	2.372399	-1.972598	-1.902681
H	3.619932	-2.508617	-0.792711
C	3.855880	-0.521218	-1.576798
H	4.659919	-0.922522	-2.197237
N	4.481972	0.263585	-0.460587
H	3.645485	0.708711	0.030543
H	5.026299	-0.320667	0.169219
C	3.071669	0.477780	-2.439360
O	2.026468	0.203442	-2.961910
O	3.715429	1.632433	-2.522208
H	3.164376	2.297655	-3.021071
H	5.069639	1.006369	-0.837360

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	1.445514
N1	C7	1.360622
N1	H2	1.009174
C3	C5	1.514090
C3	H4	1.097860
C3	H18	1.086508
C5	O16	1.325249
C5	O6	1.213233
C7	C8	1.545794
C7	O9	1.213420
C8	C12	1.524262
C8	N10	1.470161
C8	H11	1.090694
N10	C21	1.328834
N10	H13	1.006774
C12	S19	1.815983
C12	H15	1.090233
C12	H14	1.082503
O16	H17	0.967929
S19	H20	1.336627
C21	C23	1.516781
C21	O22	1.244201
C23	C26	1.541680
C23	H24	1.094158
C23	H25	1.089663
C26	C29	1.526157
C26	H28	1.091666
C26	H27	1.089816
C29	C34	1.535251
C29	N31	1.501277
C29	H30	1.092002
N31	H32	1.067266
N31	H38	1.019332
N31	H33	1.017004
C34	O36	1.324581
C34	O35	1.200319
O36	H37	0.997519

Total SCF energy

	Value	Units
Total Energy	-1406.23473795	Eh
Nuclear Repulsion	1947.17768304	Eh
Electronic Energy	-3353.41242098	Eh
One Electron Energy	-5777.90418690	Eh
Two Electron Energy	2424.49176592	Eh
Potential Energy	-2807.71438146	Eh
Kinetic Energy	1401.47964351	Eh
Virial Ratio	2.00339291
Dispersion correction	-0.083576259	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.89220	-5.03725	3.85495
y	-5.33951	4.42815	-0.91136
z	5.53951	-5.01000	0.52952
μ [Debye]			10.15816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23473795	Eh
Final Single Point Energy	-1406.3183143
Nuclear Repulsion	1947.17768304	Eh
Zero point vibrational energy	0.31138723	Eh
Dispersion correction	-0.083576259	Eh


Total enthalpy	-1405.98514062	Eh
Final Gibbs free energy	-1406.05411162	Eh

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