/GSH GSH-H_ct_285_OptFreq

Title:	/GSH GSH-H_ct_285_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302856
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_285_OptFreq
N	-0.768728	-1.546074	-2.217228
H	-0.358598	-0.633932	-2.302580
C	-0.860712	-2.408413	-3.367001
H	-1.773902	-3.001121	-3.317627
C	0.318508	-3.362005	-3.469364
O	1.339174	-3.270763	-2.835795
C	-0.982054	-2.070476	-0.984620
C	-0.859268	-1.117060	0.208071
O	-1.317991	-3.220934	-0.801405
N	0.017707	0.029943	-0.018095
H	-0.488489	-1.718777	1.039923
C	-2.265612	-0.624745	0.555015
H	-0.389391	0.943838	0.142518
H	-2.675755	-0.057590	-0.282205
H	-2.889788	-1.498136	0.731523
O	0.086259	-4.307795	-4.379782
H	0.855234	-4.892039	-4.419493
H	-0.900101	-1.810903	-4.278765
S	-2.181846	0.421575	2.035837
H	-3.428995	0.896538	1.959709
C	1.357467	0.022013	0.006992
O	1.984119	1.092746	0.046755
C	2.114928	-1.286918	0.013015
H	1.458804	-2.149927	-0.079893
H	2.568619	-1.348027	1.007914
C	3.192021	-1.427748	-1.081178
H	2.716578	-1.761353	-2.001272
H	3.850511	-2.244097	-0.777966
C	4.060343	-0.222064	-1.435422
H	4.958231	-0.584189	-1.943015
N	4.494629	0.564511	-0.239055
H	5.025286	1.382504	-0.544911
H	3.569026	0.905354	0.169760
C	3.474459	0.835706	-2.373118
O	3.900216	1.957979	-2.386989
O	2.527508	0.367464	-3.184586
H	2.289103	1.080765	-3.794714
H	5.036716	0.014840	0.421808

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	1.440162
N1	C7	1.356403
N1	H2	1.003740
C3	C5	1.519992
C3	H18	1.090818
C3	H4	1.089797
C5	O16	1.333161
C5	O6	1.204780
C7	C8	1.531858
C7	O9	1.212425
C8	C12	1.529885
C8	N10	1.461455
C8	H11	1.091567
N10	C21	1.340018
N10	H13	1.013277
C12	S19	1.815113
C12	H14	1.091247
C12	H15	1.087917
O16	H17	0.966561
S19	H20	1.336700
C21	C23	1.512311
C21	O22	1.241267
C23	C26	1.541824
C23	H25	1.095168
C23	H24	1.088079
C26	C29	1.527464
C26	H28	1.091775
C26	H27	1.088077
C29	C34	1.530167
C29	N31	1.496195
C29	H30	1.093155
N31	H33	1.067729
N31	H32	1.021889
N31	H38	1.016236
C34	O36	1.332084
C34	O35	1.200399
O36	H37	0.968448

Total SCF energy

	Value	Units
Total Energy	-1406.23956992	Eh
Nuclear Repulsion	1859.12671878	Eh
Electronic Energy	-3265.36628870	Eh
One Electron Energy	-5602.54947264	Eh
Two Electron Energy	2337.18318394	Eh
Potential Energy	-2806.88943171	Eh
Kinetic Energy	1400.64986179	Eh
Virial Ratio	2.00399080
Dispersion correction	-0.080477438	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.50872	-1.56217	2.94655
y	-0.47732	1.46968	0.99235
z	1.71819	-2.01204	-0.29385
μ [Debye]			7.93809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23956992	Eh
Final Single Point Energy	-1406.32490097
Nuclear Repulsion	1859.12671878	Eh
Zero point vibrational energy	0.31012072	Eh
Dispersion correction	-0.080477438	Eh


Total enthalpy	-1405.9898073	Eh
Final Gibbs free energy	-1406.05642988	Eh

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