/GSH GSH-H_tc_117_OptFreq

Title:	/GSH GSH-H_tc_117_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302726
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_tc_117_OptFreq
N	-0.561427	2.153001	2.100690
H	-0.774793	3.003079	2.602036
C	-0.586046	0.915639	2.851542
H	-1.051027	1.099200	3.822544
C	0.806029	0.353907	3.128997
O	1.014999	-0.784889	3.431788
C	-0.678781	2.342336	0.735299
C	-0.752027	1.159947	-0.241534
O	-0.798757	3.456616	0.289395
N	0.016514	-0.034938	0.085426
H	-0.376428	1.578244	-1.177362
C	-2.232431	0.797247	-0.406930
H	-0.469714	-0.913842	-0.025824
H	-2.648971	0.448436	0.539252
H	-2.764724	1.695200	-0.713962
O	1.815022	1.244796	3.017278
H	1.447225	2.061132	2.642028
H	-1.165063	0.132742	2.369351
S	-2.398521	-0.507895	-1.659181
H	-3.618186	-0.917633	-1.297032
C	1.355174	-0.045045	0.078147
O	1.987373	1.021920	0.036364
C	2.028078	-1.400812	0.085020
H	1.283514	-2.175657	0.269992
H	2.398149	-1.559449	-0.931840
C	3.167284	-1.611948	1.092906
H	3.474680	-2.653973	1.003457
H	2.798519	-1.481331	2.111990
C	4.440071	-0.785368	0.921073
H	5.203815	-1.182258	1.594831
N	4.220510	0.646205	1.294735
H	5.047253	1.211193	1.112001
H	3.389797	0.987043	0.716957
C	5.029990	-0.873135	-0.484284
O	4.909858	-1.828799	-1.189673
O	5.730059	0.231500	-0.793654
H	6.121290	0.119125	-1.671822
H	3.942321	0.728786	2.273162

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	1.447567
N1	C7	1.383442
N1	H2	1.009706
C3	C5	1.526564
C3	H4	1.092130
C3	H18	1.086599
C5	O16	1.350641
C5	O6	1.196749
C7	C8	1.535452
C7	O9	1.206169
C8	C12	1.533135
C8	N10	1.457844
C8	H11	1.091706
N10	C21	1.338718
N10	H13	1.010577
C12	S19	1.816346
C12	H14	1.091071
C12	H15	1.088083
O16	H17	0.970820
S19	H20	1.336645
C21	C23	1.513589
C21	O22	1.240901
C23	C26	1.535644
C23	H25	1.093674
C23	H24	1.090401
C26	C29	1.527334
C26	H28	1.091595
C26	H27	1.090096
C29	C34	1.526675
C29	N31	1.495738
C29	H30	1.093058
N31	H33	1.067746
N31	H38	1.020553
N31	H32	1.017893
C34	O36	1.343884
C34	O35	1.193859
O36	H37	0.967920

Total SCF energy

	Value	Units
Total Energy	-1406.23347430	Eh
Nuclear Repulsion	1897.21013934	Eh
Electronic Energy	-3303.44361364	Eh
One Electron Energy	-5677.18441478	Eh
Two Electron Energy	2373.74080113	Eh
Potential Energy	-2806.87181229	Eh
Kinetic Energy	1400.63833798	Eh
Virial Ratio	2.00399470
Dispersion correction	-0.082965039	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12008	1.54298	1.66306
y	-2.73515	2.64257	-0.09258
z	4.48892	-3.22024	1.26868
μ [Debye]			5.32194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2334743	Eh
Final Single Point Energy	-1406.32195605
Nuclear Repulsion	1897.21013934	Eh
Zero point vibrational energy	0.31053454	Eh
Dispersion correction	-0.082965039	Eh


Total enthalpy	-1405.98721775	Eh
Final Gibbs free energy	-1406.0527212	Eh

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