/GSH GSH-H_ct_073_OptFreq

Title:	/GSH GSH-H_ct_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303060
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_073_OptFreq
N	-3.343835	-1.135716	0.200475
H	-3.228423	-2.107524	-0.047616
C	-4.710189	-0.674764	0.307438
H	-4.913018	-0.252068	1.293813
C	-5.619657	-1.859831	0.069991
O	-5.221495	-2.970002	-0.173941
C	-2.302767	-0.316819	0.397646
C	-0.915268	-0.981470	0.336374
O	-2.408086	0.870068	0.659919
N	0.010891	0.108919	0.100244
H	-0.898052	-1.689278	-0.496594
C	-0.676495	-1.753439	1.654835
H	-0.409018	1.022763	0.253636
H	-1.575060	-2.320909	1.896157
H	0.126838	-2.480537	1.535968
O	-6.904240	-1.518742	0.163280
H	-7.440937	-2.306667	0.001213
H	-4.930311	0.103933	-0.426519
S	-0.173404	-0.735424	3.056665
H	-1.164985	0.162030	2.983091
C	1.329152	0.082525	-0.019632
O	1.974772	1.150500	-0.020160
C	2.062725	-1.230582	-0.190122
H	1.389119	-2.077235	-0.093608
H	2.427123	-1.248586	-1.222292
C	3.224396	-1.381734	0.810196
H	3.427019	-2.441761	0.959259
H	2.934790	-0.975805	1.782479
C	4.552369	-0.747310	0.380357
H	5.311923	-0.980006	1.129529
N	4.460963	0.732930	0.229992
H	3.394192	1.004604	0.066089
H	4.800936	1.223226	1.052001
C	5.067825	-1.281166	-0.953706
O	5.406181	-0.560765	-1.854776
O	5.104070	-2.608929	-0.974424
H	5.474899	-2.899394	-1.820464
H	5.013088	1.009825	-0.587324

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	1.445974
N1	C7	1.339138
N1	H2	1.009594
C3	C5	1.512580
C3	H18	1.092481
C3	H4	1.092130
C5	O16	1.332366
C5	O6	1.204373
C7	C8	1.539698
C7	O9	1.220074
C8	C12	1.546379
C8	N10	1.449992
C8	H11	1.093217
N10	C21	1.323963
N10	H13	1.017332
C12	S19	1.804046
C12	H15	1.090021
C12	H14	1.089806
O16	H17	0.967024
S19	H20	1.339429
C21	C23	1.513752
C21	O22	1.247957
C23	C26	1.540442
C23	H25	1.094753
C23	H24	1.086223
C26	C29	1.533221
C26	H28	1.092696
C26	H27	1.089465
C29	C34	1.526572
C29	N31	1.490663
C29	H30	1.091938
N31	H32	1.112956
N31	H38	1.024460
N31	H33	1.015712
C34	O36	1.328419
C34	O35	1.202244
O36	H37	0.968332

Total SCF energy

	Value	Units
Total Energy	-1406.24997600	Eh
Nuclear Repulsion	1754.87809115	Eh
Electronic Energy	-3161.12806715	Eh
One Electron Energy	-5394.30843500	Eh
Two Electron Energy	2233.18036785	Eh
Potential Energy	-2806.89071107	Eh
Kinetic Energy	1400.64073506	Eh
Virial Ratio	2.00400477
Dispersion correction	-0.077994860	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.48908	-5.03881	3.45027
y	-2.10366	1.31394	-0.78972
z	1.46228	-1.70743	-0.24515
μ [Debye]			9.01825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.249976	Eh
Final Single Point Energy	-1406.33269784
Nuclear Repulsion	1754.87809115	Eh
Zero point vibrational energy	0.30905984	Eh
Dispersion correction	-0.077994860	Eh


Total enthalpy	-1406.00011971	Eh
Final Gibbs free energy	-1406.06661509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License