/GSH GSH-H_tc_049_OptFreq

Title:	/GSH GSH-H_tc_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302793
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_049_OptFreq
N	-2.797323	-0.036135	-0.034954
H	-3.714702	0.028231	0.380148
C	-2.644895	-1.049808	-1.056698
H	-3.595859	-1.203918	-1.565496
C	-2.154044	-2.379674	-0.508262
O	-1.222867	-2.502830	0.255411
C	-2.087538	1.117670	0.195133
C	-0.627987	1.275952	-0.236417
O	-2.603395	2.036888	0.794279
N	0.085147	0.012191	-0.337805
H	-0.186575	1.863162	0.573658
C	-0.520250	2.157094	-1.487573
H	-0.372623	-0.831871	-0.011479
H	-1.001498	3.110622	-1.278224
H	0.532335	2.348398	-1.682833
O	-2.835723	-3.414874	-0.996973
H	-2.448776	-4.228683	-0.645634
H	-1.929249	-0.723673	-1.814289
S	-1.194895	1.464156	-3.015037
H	-2.474967	1.793026	-2.803127
C	1.430257	-0.021859	-0.414617
O	2.143180	0.962003	-0.534904
C	2.033706	-1.426406	-0.369765
H	1.558668	-2.018530	0.415869
H	1.810729	-1.926726	-1.313980
C	3.536563	-1.303439	-0.150479
H	3.713967	-0.795666	0.802736
H	3.963718	-0.664553	-0.927885
C	4.260816	-2.648261	-0.123896
H	3.857559	-3.311833	0.641029
N	5.711282	-2.385571	0.229926
H	6.154000	-1.850313	-0.521081
H	5.771444	-1.844613	1.093984
C	4.193720	-3.363454	-1.468102
O	3.256037	-4.008382	-1.817337
O	5.302911	-3.131006	-2.197875
H	5.208649	-3.553615	-3.064259
H	6.245933	-3.247698	0.344574

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	1.447318
N1	C7	1.374045
N1	H2	1.008978
C3	C5	1.519954
C3	H18	1.091997
C3	H4	1.089476
C5	O16	1.332353
C5	O6	1.210560
C7	C8	1.530221
C7	O9	1.212455
C8	C12	1.534083
C8	N10	1.454624
C8	H11	1.093564
N10	C21	1.347732
N10	H13	1.014141
C12	S19	1.807887
C12	H14	1.088413
C12	H15	1.087501
O16	H17	0.967188
S19	H20	1.338524
C21	C23	1.529351
C21	O22	1.220947
C23	C26	1.523741
C23	H24	1.092471
C23	H25	1.091596
C26	C29	1.527676
C26	H27	1.094497
C26	H28	1.093159
C29	C34	1.524104
C29	N31	1.515931
C29	H30	1.089979
N31	H32	1.022992
N31	H33	1.021201
N31	H38	1.020911
C34	O36	1.347926
C34	O35	1.190440
O36	H37	0.968558

Total SCF energy

	Value	Units
Total Energy	-1406.20577614	Eh
Nuclear Repulsion	1796.28175253	Eh
Electronic Energy	-3202.48752868	Eh
One Electron Energy	-5478.77875513	Eh
Two Electron Energy	2276.29122645	Eh
Potential Energy	-2806.81720642	Eh
Kinetic Energy	1400.61143028	Eh
Virial Ratio	2.00399422
Dispersion correction	-0.077477682	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.83198	-4.86529	6.96669
y	-2.08422	-2.12371	-4.20794
z	3.07904	-2.16682	0.91222
μ [Debye]			20.81694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20577614	Eh
Final Single Point Energy	-1406.28881919
Nuclear Repulsion	1796.28175253	Eh
Zero point vibrational energy	0.31023485	Eh
Dispersion correction	-0.077477682	Eh


Total enthalpy	-1405.95264982	Eh
Final Gibbs free energy	-1406.02006654	Eh

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