/GSH GSH-H_cc_057_OptFreq

Title:	/GSH GSH-H_cc_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303448
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_cc_057_OptFreq
N	-2.552343	-0.553212	-1.483103
H	-3.112780	-0.954403	-2.219309
C	-2.414314	0.890195	-1.448920
H	-1.413586	1.228692	-1.712286
C	-2.767695	1.469204	-0.080814
O	-1.978427	2.090125	0.582583
C	-1.813852	-1.505545	-0.827085
C	-0.820745	-1.147079	0.295581
O	-1.972873	-2.680958	-1.075590
N	0.010150	0.027096	0.083895
H	-0.176538	-2.019488	0.316012
C	-1.535782	-1.107357	1.655787
H	-0.400147	0.940768	0.266520
H	-2.263938	-0.302636	1.726639
H	-2.069164	-2.049036	1.785009
O	-3.994186	1.214400	0.380709
H	-4.492769	0.659057	-0.229518
H	-3.105270	1.305815	-2.184758
S	-0.369296	-0.971605	3.030118
H	-0.282032	0.363401	3.037395
C	1.343247	0.036500	0.005096
O	1.944757	1.125873	0.009345
C	2.089855	-1.280628	-0.089188
H	2.001054	-1.780469	0.880779
H	1.581351	-1.923571	-0.809747
C	3.558565	-1.173240	-0.508950
H	3.655497	-0.585518	-1.426125
H	3.903508	-2.180706	-0.743773
C	4.522805	-0.613753	0.546773
H	4.312949	-1.050579	1.523936
N	4.404154	0.869406	0.644169
H	5.089303	1.283043	0.004341
H	3.385013	1.125961	0.366101
C	5.969040	-0.908918	0.158798
O	6.713097	-0.054558	-0.243448
O	6.264315	-2.194713	0.298382
H	7.179407	-2.343334	0.018321
H	4.619831	1.212508	1.576899

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	1.450395
N1	C7	1.372103
N1	H2	1.008486
C3	C5	1.527038
C3	H18	1.091612
C3	H4	1.088760
C5	O16	1.334994
C5	O6	1.203571
C7	C8	1.541148
C7	O9	1.211874
C8	C12	1.537210
C8	N10	1.453920
C8	H11	1.084674
N10	C21	1.335457
N10	H13	1.018083
C12	S19	1.807734
C12	H15	1.089933
C12	H14	1.087569
O16	H17	0.964037
S19	H20	1.337875
C21	C23	1.516951
C21	O22	1.244414
C23	C26	1.531287
C23	H24	1.094789
C23	H25	1.091402
C26	C29	1.535362
C26	H27	1.093628
C26	H28	1.090466
C29	C34	1.526186
C29	N31	1.491082
C29	H30	1.090736
N31	H33	1.087102
N31	H32	1.024649
N31	H38	1.016966
C34	O36	1.326627
C34	O35	1.202229
O36	H37	0.968460

Total SCF energy

	Value	Units
Total Energy	-1406.22867902	Eh
Nuclear Repulsion	1814.34112031	Eh
Electronic Energy	-3220.56979934	Eh
One Electron Energy	-5512.35978886	Eh
Two Electron Energy	2291.78998952	Eh
Potential Energy	-2806.85392650	Eh
Kinetic Energy	1400.62524748	Eh
Virial Ratio	2.00400066
Dispersion correction	-0.079857085	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.07876	-1.48625	2.59250
y	-0.80028	1.01983	0.21955
z	-2.69842	1.80709	-0.89133
μ [Debye]			6.99052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22867902	Eh
Final Single Point Energy	-1406.31355527
Nuclear Repulsion	1814.34112031	Eh
Zero point vibrational energy	0.31015363	Eh
Dispersion correction	-0.079857085	Eh


Total enthalpy	-1405.97988686	Eh
Final Gibbs free energy	-1406.04602845	Eh

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