/GSH GSH-H_tc_208_OptFreq

Title:	/GSH GSH-H_tc_208_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302640
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_208_OptFreq
N	-1.039939	2.086809	-2.175695
H	-1.722614	2.437897	-2.832308
C	0.242057	1.703323	-2.725886
H	0.584383	0.743234	-2.356407
C	1.358818	2.720534	-2.508759
O	2.497264	2.494933	-2.843145
C	-1.659381	1.731406	-0.994610
C	-0.920719	1.109394	0.207029
O	-2.826420	2.006522	-0.833633
N	-0.000174	-0.000156	-0.052146
H	-1.742767	0.661461	0.764435
C	-0.366826	2.236584	1.091938
H	-0.418597	-0.912198	0.030203
H	0.422431	2.800128	0.604528
H	-1.200648	2.911093	1.287232
O	1.017886	3.876530	-1.959501
H	0.065627	3.871609	-1.780662
H	0.142674	1.588282	-3.806740
S	0.217712	1.648127	2.697563
H	1.513632	1.586548	2.379248
C	1.340149	0.028348	-0.057870
O	1.986785	1.078705	-0.099475
C	2.013847	-1.335442	-0.026757
H	1.774293	-1.786735	0.940193
H	1.551091	-1.979096	-0.780340
C	3.537310	-1.320955	-0.179549
H	3.897602	-2.337094	-0.018192
H	3.988375	-0.700619	0.597722
C	4.084817	-0.864415	-1.544321
H	5.121945	-1.185080	-1.636726
N	4.032655	0.620625	-1.690942
H	3.562910	0.925375	-2.560426
H	3.408734	1.007552	-0.942868
C	3.280961	-1.476498	-2.681835
O	2.526600	-0.844199	-3.371810
O	3.493211	-2.785624	-2.765381
H	2.966307	-3.148424	-3.492267
H	4.951025	1.052746	-1.645024

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	1.446819
N1	C7	1.380211
N1	H2	1.010173
C3	C5	1.526112
C3	H18	1.091493
C3	H4	1.084192
C5	O16	1.324479
C5	O6	1.207795
C7	C8	1.541576
C7	O9	1.209786
C8	C12	1.536365
C8	N10	1.464813
C8	H11	1.089545
N10	C21	1.340638
N10	H13	1.006817
C12	S19	1.807207
C12	H15	1.090120
C12	H14	1.085393
O16	H17	0.968919
S19	H20	1.335861
C21	C23	1.521434
C21	O22	1.234147
C23	C26	1.531174
C23	H25	1.093765
C23	H24	1.093638
C26	C29	1.539739
C26	H28	1.091983
C26	H27	1.090131
C29	C34	1.521436
C29	N31	1.493172
C29	H30	1.089495
N31	H33	1.048143
N31	H32	1.034183
N31	H38	1.015992
C34	O36	1.328849
C34	O35	1.202052
O36	H37	0.968305

Total SCF energy

	Value	Units
Total Energy	-1406.22904126	Eh
Nuclear Repulsion	1935.23905751	Eh
Electronic Energy	-3341.46809878	Eh
One Electron Energy	-5753.26885368	Eh
Two Electron Energy	2411.80075490	Eh
Potential Energy	-2806.87515099	Eh
Kinetic Energy	1400.64610972	Eh
Virial Ratio	2.00398597
Dispersion correction	-0.083904851	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.74389	-4.11835	2.62554
y	-6.41118	3.71806	-2.69313
z	1.20263	-2.19730	-0.99467
μ [Debye]			9.88879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22904126	Eh
Final Single Point Energy	-1406.31839576
Nuclear Repulsion	1935.23905751	Eh
Zero point vibrational energy	0.31121234	Eh
Dispersion correction	-0.083904851	Eh


Total enthalpy	-1405.98327715	Eh
Final Gibbs free energy	-1406.04824606	Eh

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