/GSH GSH-H_ct_126_OptFreq

Title:	/GSH GSH-H_ct_126_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303007
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_ct_126_OptFreq
N	-0.624791	-2.215136	1.861208
H	-0.686091	-1.293046	2.256607
C	-0.437145	-3.344171	2.736163
H	-1.016517	-3.215200	3.651512
C	1.014373	-3.578056	3.115435
O	1.950308	-2.918104	2.740244
C	-0.656056	-2.361469	0.512555
C	-0.967322	-1.071445	-0.265664
O	-0.524862	-3.432131	-0.043353
N	-0.014871	0.014601	-0.038414
H	-1.905981	-0.710689	0.168454
C	-1.266993	-1.329620	-1.744077
H	-0.400268	0.945035	-0.117521
H	-2.049685	-2.082779	-1.817635
H	-1.657789	-0.408682	-2.179833
O	1.120212	-4.623592	3.937455
H	2.052507	-4.747123	4.160536
H	-0.803634	-4.242872	2.238913
S	0.113647	-1.808470	-2.804289
H	0.200768	-3.066873	-2.358633
C	1.332719	0.031238	-0.048540
O	1.894808	1.139874	-0.071975
C	2.102877	-1.260339	0.033744
H	1.732485	-1.820259	0.892331
H	1.868720	-1.854772	-0.848043
C	3.612796	-1.124637	0.231344
H	3.999371	-2.127546	0.411729
H	3.828475	-0.548626	1.134587
C	4.426076	-0.532075	-0.924957
H	5.482367	-0.764652	-0.775228
N	4.280993	0.953684	-0.998764
H	3.309309	1.185902	-0.585791
H	5.007368	1.438093	-0.480134
C	4.047263	-1.058290	-2.305534
O	3.828678	-0.329898	-3.236894
O	4.024193	-2.384916	-2.340386
H	3.809167	-2.668589	-3.240784
H	4.301734	1.235417	-1.984010

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	1.440652
N1	C7	1.356929
N1	H2	1.005161
C3	C5	1.518372
C3	H4	1.090949
C3	H18	1.090521
C5	O16	1.334191
C5	O6	1.205105
C7	C8	1.538400
C7	O9	1.213492
C8	C12	1.530412
C8	N10	1.462293
C8	H11	1.095301
N10	C21	1.347731
N10	H13	1.010196
C12	S19	1.805412
C12	H15	1.091206
C12	H14	1.088699
O16	H17	0.966540
S19	H20	1.337826
C21	C23	1.506016
C21	O22	1.243208
C23	C26	1.528828
C23	H24	1.089896
C23	H25	1.088912
C26	C29	1.532836
C26	H28	1.092774
C26	H27	1.089865
C29	C34	1.525252
C29	N31	1.494649
C29	H30	1.091907
N31	H32	1.081037
N31	H38	1.024946
N31	H33	1.015505
C34	O36	1.327284
C34	O35	1.202400
O36	H37	0.968206

Total SCF energy

	Value	Units
Total Energy	-1406.24806738	Eh
Nuclear Repulsion	1896.12878496	Eh
Electronic Energy	-3302.37685234	Eh
One Electron Energy	-5676.94792838	Eh
Two Electron Energy	2374.57107604	Eh
Potential Energy	-2806.92175856	Eh
Kinetic Energy	1400.67369118	Eh
Virial Ratio	2.00397978
Dispersion correction	-0.081653377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.53990	0.21012	1.75002
y	3.53929	-1.86994	1.66935
z	3.12398	-2.22349	0.90049
μ [Debye]			6.55972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24806738	Eh
Final Single Point Energy	-1406.33466787
Nuclear Repulsion	1896.12878496	Eh
Zero point vibrational energy	0.31017397	Eh
Dispersion correction	-0.081653377	Eh


Total enthalpy	-1406.0008563	Eh
Final Gibbs free energy	-1406.06640423	Eh

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