/GSH GSH-H_ct_013_OptFreq

Title:	/GSH GSH-H_ct_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303120
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_013_OptFreq
N	-1.695789	-1.387829	2.589042
H	-2.399216	-0.699594	2.378634
C	-1.571712	-1.845508	3.959896
H	-2.566839	-2.009086	4.375595
C	-0.887560	-0.785149	4.810596
O	-1.221488	0.362934	4.830348
C	-0.827481	-1.745996	1.646667
C	-0.992404	-1.102656	0.266144
O	0.084809	-2.557226	1.868205
N	-0.037249	-0.012619	0.091537
H	-1.974302	-0.628809	0.233995
C	-0.979507	-2.152286	-0.844779
H	-0.419711	0.918769	0.153691
H	-1.143825	-1.648278	-1.797103
H	-0.032219	-2.679482	-0.906284
O	0.119624	-1.292362	5.551687
H	0.443223	-0.572606	6.111971
H	-1.026961	-2.784603	3.970702
S	-2.323264	-3.345630	-0.647692
H	-1.716818	-4.112366	0.265803
C	1.328862	0.017813	0.077245
O	1.909672	1.086934	0.117218
C	2.135585	-1.268993	-0.027178
H	1.558865	-2.143174	0.255636
H	2.388316	-1.379615	-1.084988
C	3.449325	-1.177858	0.755522
H	4.003845	-0.296823	0.432502
H	4.065936	-2.050746	0.526720
C	3.315748	-1.071169	2.279882
H	4.309524	-1.098139	2.728607
N	2.527818	-2.213873	2.849882
H	1.555173	-2.277218	2.440709
H	3.000915	-3.099813	2.681918
C	2.611813	0.199836	2.735412
O	1.474011	0.194448	3.131284
O	3.413621	1.245688	2.659130
H	2.904932	2.054144	2.816183
H	2.392529	-2.099195	3.855062

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	1.450554
N1	C7	1.330531
N1	H2	1.006354
C3	C5	1.521879
C3	H4	1.090798
C3	H18	1.085712
C5	O16	1.349407
C5	O6	1.195823
C7	C8	1.531969
C7	O9	1.240744
C8	C12	1.528411
C8	N10	1.459791
C8	H11	1.090728
N10	C21	1.366525
N10	H13	1.008773
C12	S19	1.807926
C12	H14	1.089929
C12	H15	1.085851
O16	H17	0.967824
S19	H20	1.337959
C21	C23	1.522359
C21	O22	1.217357
C23	C26	1.531939
C23	H25	1.093194
C23	H24	1.084796
C26	C29	1.533916
C26	H28	1.092929
C26	H27	1.089980
C29	C34	1.522657
C29	N31	1.500502
C29	H30	1.090721
N31	H32	1.057106
N31	H38	1.020706
N31	H33	1.018294
C34	O36	1.320046
C34	O35	1.204715
O36	H37	0.968004

Total SCF energy

	Value	Units
Total Energy	-1406.23136158	Eh
Nuclear Repulsion	1962.67406881	Eh
Electronic Energy	-3368.90543038	Eh
One Electron Energy	-5808.64247166	Eh
Two Electron Energy	2439.73704128	Eh
Potential Energy	-2806.88370582	Eh
Kinetic Energy	1400.65234425	Eh
Virial Ratio	2.00398316
Dispersion correction	-0.083319325	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.08777	-5.19661	1.89116
y	-6.66823	5.18710	-1.48113
z	-3.14606	4.35438	1.20833
μ [Debye]			6.83470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23136158	Eh
Nuclear Repulsion	1962.67406881	Eh
Zero point vibrational energy	0.31109099	Eh
Dispersion correction	-0.083319325	Eh

Report data

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