/GSH GSH-H_cc_087_OptFreq

Title:	/GSH GSH-H_cc_087_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303418
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_cc_087_OptFreq
N	-0.803539	-3.171694	1.830408
H	-0.478800	-3.405285	2.758590
C	-1.016059	-4.329505	0.979312
H	-1.394181	-5.134355	1.610188
C	0.296096	-4.781377	0.348125
O	0.522570	-4.728836	-0.848183
C	-0.378950	-1.894131	1.525248
C	-0.824189	-1.141252	0.236398
O	0.250397	-1.275662	2.352674
N	0.037807	0.001248	0.029404
H	-1.788287	-0.721472	0.531196
C	-1.080225	-1.967386	-1.054914
H	-0.344690	0.912398	0.226424
H	-0.646801	-2.954767	-1.015619
H	-2.152197	-2.075252	-1.211457
O	1.186972	-5.166512	1.241288
H	2.040080	-5.317923	0.800775
H	-1.749892	-4.147930	0.200566
S	-0.377498	-1.149289	-2.524295
H	-0.990479	-1.953520	-3.404703
C	1.405477	-0.004054	-0.006379
O	2.050401	1.019568	-0.003896
C	2.107018	-1.346991	-0.144297
H	2.585952	-1.562328	0.812809
H	1.395790	-2.151914	-0.329804
C	3.138723	-1.247674	-1.272516
H	4.035479	-0.738625	-0.924709
H	2.743144	-0.647084	-2.093935
C	3.532216	-2.613603	-1.836511
H	4.260337	-2.487432	-2.637506
N	2.321634	-3.301041	-2.401844
H	1.909446	-3.975042	-1.723377
H	1.578383	-2.610941	-2.619609
C	4.125877	-3.514706	-0.763457
O	3.552048	-4.472020	-0.304153
O	5.320094	-3.088157	-0.394563
H	5.668011	-3.653574	0.310656
H	2.541568	-3.821517	-3.248450

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	1.452603
N1	C7	1.380422
N1	H2	1.010714
C3	C5	1.524577
C3	H4	1.090305
C3	H18	1.085323
C5	O16	1.318988
C5	O6	1.218689
C7	C8	1.557626
C7	O9	1.209634
C8	C12	1.554200
C8	N10	1.446095
C8	H11	1.092065
N10	C21	1.368148
N10	H13	1.007628
C12	S19	1.822687
C12	H15	1.088699
C12	H14	1.079037
O16	H17	0.971993
S19	H20	1.340765
C21	C23	1.521401
C21	O22	1.209849
C23	C26	1.532043
C23	H24	1.091696
C23	H25	1.090027
C26	C29	1.529277
C26	H28	1.091751
C26	H27	1.088243
C29	C34	1.521797
C29	N31	1.502558
C29	H30	1.089804
N31	H32	1.041390
N31	H33	1.037344
N31	H38	1.017845
C34	O36	1.320674
C34	O35	1.206934
O36	H37	0.968543

Total SCF energy

	Value	Units
Total Energy	-1406.20594259	Eh
Nuclear Repulsion	1977.59047015	Eh
Electronic Energy	-3383.79641275	Eh
One Electron Energy	-5837.67234530	Eh
Two Electron Energy	2453.87593256	Eh
Potential Energy	-2806.84477880	Eh
Kinetic Energy	1400.63883620	Eh
Virial Ratio	2.00397469
Dispersion correction	-0.087588482	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17424	2.62276	0.44852
y	-3.56560	0.70360	-2.86199
z	-6.06909	3.83933	-2.22977
μ [Debye]			9.29201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20594259	Eh
Final Single Point Energy	-1406.29971844
Nuclear Repulsion	1977.59047015	Eh
Zero point vibrational energy	0.31228626	Eh
Dispersion correction	-0.087588482	Eh


Total enthalpy	-1405.96363279	Eh
Final Gibbs free energy	-1406.02794386	Eh

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