/GSH GSH-H_ct_061_OptFreq

Title:	/GSH GSH-H_ct_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303072
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_061_OptFreq
N	-0.760329	-3.005720	0.084907
H	-0.973429	-2.551416	0.956556
C	-0.731319	-4.447383	0.025565
H	-1.091362	-4.855757	0.969359
C	0.633180	-5.050120	-0.260382
O	1.646184	-4.446966	-0.535108
C	-0.610487	-2.258564	-1.031064
C	-0.886823	-0.755170	-0.886665
O	-0.335204	-2.763344	-2.108336
N	0.015888	-0.025658	0.005094
H	-1.876674	-0.693868	-0.420294
C	-1.023506	-0.101586	-2.265255
H	-0.294603	0.933327	0.107208
H	-1.697728	-0.689930	-2.886040
H	-1.460470	0.890175	-2.154276
O	0.571251	-6.372885	-0.179187
H	1.439718	-6.747078	-0.382695
H	-1.398872	-4.810599	-0.760302
S	0.508053	0.060289	-3.208198
H	0.981108	1.154775	-2.600112
C	1.412399	-0.027329	-0.024600
O	2.028921	1.014640	-0.047895
C	2.116764	-1.347361	0.208549
H	2.220939	-1.404516	1.296650
H	1.508594	-2.201512	-0.059918
C	3.505873	-1.441258	-0.410644
H	3.993390	-2.351623	-0.052188
H	4.113613	-0.592491	-0.101500
C	3.470837	-1.450459	-1.936191
H	3.112074	-0.485874	-2.298943
N	2.542931	-2.492198	-2.475737
H	2.315858	-3.222551	-1.786193
H	1.650928	-2.067432	-2.763845
C	4.825636	-1.717321	-2.577324
O	4.988675	-2.574672	-3.407977
O	5.760135	-0.894091	-2.126138
H	6.594384	-1.085422	-2.578589
H	3.006548	-2.933401	-3.278989

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	1.443175
N1	C7	1.351327
N1	H2	1.005771
C3	C5	1.518853
C3	H18	1.093225
C3	H4	1.089563
C5	O16	1.326701
C5	O6	1.210556
C7	C8	1.535385
C7	O9	1.221105
C8	C12	1.531785
C8	N10	1.463663
C8	H11	1.095931
N10	C21	1.396828
N10	H13	1.013156
C12	S19	1.805829
C12	H15	1.089424
C12	H14	1.089081
O16	H17	0.967301
S19	H20	1.338450
C21	C23	1.514257
C21	O22	1.210926
C23	C26	1.523759
C23	H24	1.094570
C23	H25	1.082367
C26	C29	1.525977
C26	H27	1.093128
C26	H28	1.088726
C29	C34	1.522415
C29	N31	1.495774
C29	H30	1.091203
N31	H32	1.029781
N31	H33	1.029127
N31	H38	1.027042
C34	O36	1.324600
C34	O35	1.204831
O36	H37	0.968138

Total SCF energy

	Value	Units
Total Energy	-1406.24265913	Eh
Nuclear Repulsion	1934.97990049	Eh
Electronic Energy	-3341.22255962	Eh
One Electron Energy	-5753.23486001	Eh
Two Electron Energy	2412.01230039	Eh
Potential Energy	-2806.93762531	Eh
Kinetic Energy	1400.69496618	Eh
Virial Ratio	2.00396067
Dispersion correction	-0.085430697	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82786	3.28678	-0.54109
y	0.52523	-1.72309	-1.19786
z	4.31258	-3.49578	0.81680
μ [Debye]			3.93346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24265913	Eh
Final Single Point Energy	-1406.33276542
Nuclear Repulsion	1934.97990049	Eh
Zero point vibrational energy	0.31158202	Eh
Dispersion correction	-0.085430697	Eh


Total enthalpy	-1405.99766454	Eh
Final Gibbs free energy	-1406.06282504	Eh

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