/GSH GSH-H_tc_054_OptFreq

Title:	/GSH GSH-H_tc_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302788
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_054_OptFreq
N	-0.669100	2.278966	-1.798939
H	-0.731685	3.197314	-2.216043
C	0.108177	1.327532	-2.575398
H	0.241388	1.743183	-3.577079
C	-0.591802	-0.005912	-2.763171
O	0.010557	-1.000452	-3.114186
C	-0.672700	2.430917	-0.410082
C	-0.695681	1.201044	0.509339
O	-0.849258	3.525236	0.063036
N	0.027574	0.025548	0.045387
H	-1.748274	0.900340	0.528466
C	-0.296269	1.616776	1.927491
H	-0.482248	-0.843018	0.066075
H	0.699013	2.053333	1.925018
H	-1.007870	2.351153	2.292131
O	-1.894805	-0.022905	-2.553272
H	-2.164728	0.870588	-2.280604
H	1.104033	1.151535	-2.173955
S	-0.339430	0.132627	2.972571
H	-0.177774	0.753941	4.144286
C	1.388096	-0.002481	0.041451
O	2.055086	1.011169	0.077007
C	2.054567	-1.370024	-0.121364
H	1.943075	-1.615246	-1.185021
H	3.113656	-1.187524	0.049970
C	1.531231	-2.501630	0.792090
H	0.728722	-2.142789	1.437351
H	2.318399	-2.838934	1.470753
C	0.974469	-3.710267	0.034322
H	0.537846	-4.438697	0.717192
N	2.086314	-4.414061	-0.714119
H	2.503512	-3.772993	-1.392695
H	2.810598	-4.739079	-0.072936
C	-0.074664	-3.226511	-0.963043
O	-1.066925	-2.675596	-0.578648
O	0.304768	-3.392925	-2.221637
H	-0.121214	-2.686119	-2.778021
H	1.731814	-5.209559	-1.247460

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	1.453367
N1	C7	1.397149
N1	H2	1.010572
C3	C5	1.517663
C3	H4	1.092646
C3	H18	1.088054
C5	O16	1.319910
C5	O6	1.214561
C7	C8	1.535725
C7	O9	1.205217
C8	C12	1.530855
C8	N10	1.456070
C8	H11	1.094870
N10	C21	1.360816
N10	H13	1.007350
C12	S19	1.815696
C12	H14	1.086818
C12	H15	1.085656
O16	H17	0.972387
S19	H20	1.336069
C21	C23	1.529989
C21	O22	1.213930
C23	C26	1.545578
C23	H24	1.097238
C23	H25	1.088270
C26	C29	1.531339
C26	H28	1.092699
C26	H27	1.090481
C29	C34	1.526249
C29	N31	1.513833
C29	H30	1.089753
N31	H32	1.022491
N31	H38	1.021244
N31	H33	1.020461
C34	O36	1.325036
C34	O35	1.198269
O36	H37	0.995288

Total SCF energy

	Value	Units
Total Energy	-1406.19859760	Eh
Nuclear Repulsion	1965.96727129	Eh
Electronic Energy	-3372.16586889	Eh
One Electron Energy	-5815.71420254	Eh
Two Electron Energy	2443.54833364	Eh
Potential Energy	-2806.81303245	Eh
Kinetic Energy	1400.61443485	Eh
Virial Ratio	2.00398694
Dispersion correction	-0.085930196	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.26119	-5.76452	2.49667
y	-8.13289	2.84607	-5.28682
z	2.30837	-3.01532	-0.70696
μ [Debye]			14.96935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.1985976	Eh
Final Single Point Energy	-1406.29202554
Nuclear Repulsion	1965.96727129	Eh
Zero point vibrational energy	0.31099023	Eh
Dispersion correction	-0.085930196	Eh


Total enthalpy	-1405.9565654	Eh
Final Gibbs free energy	-1406.02125277	Eh

Report data

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