/GSH GSH-H_tt_075_OptFreq

Title:	/GSH GSH-H_tt_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302404
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_tt_075_OptFreq
N	0.175118	3.203785	1.214935
H	0.180572	3.553077	0.270531
C	1.116388	3.821957	2.136248
H	1.080991	4.904256	2.021343
C	2.505806	3.304954	1.799910
O	3.112033	2.504503	2.493760
C	-0.105230	1.880874	1.379989
C	-0.751426	1.162644	0.180036
O	0.129343	1.274449	2.404106
N	-0.005728	-0.070580	-0.024126
H	-0.690621	1.780363	-0.719478
C	-2.206685	0.852437	0.513089
H	-0.488269	-0.943488	0.111723
H	-2.244511	0.298459	1.451079
H	-2.745476	1.791165	0.636353
O	2.949457	3.771200	0.650486
H	3.729941	3.265976	0.360002
H	0.867227	3.538811	3.154527
S	-2.937064	-0.124402	-0.831618
H	-4.082296	-0.410605	-0.203933
C	1.333939	-0.030171	-0.063231
O	1.942088	1.034867	-0.164352
C	2.101519	-1.317892	0.144311
H	1.437799	-2.125550	0.452601
H	2.585248	-1.618977	-0.784235
C	3.118090	-1.060744	1.267376
H	3.407320	-2.013585	1.713500
H	2.607355	-0.482652	2.043267
C	4.421244	-0.315963	0.897779
H	5.217184	-1.044632	0.724977
N	4.832556	0.530872	2.062765
H	4.159966	1.350379	2.184643
H	4.842971	-0.012814	2.923680
C	4.462324	0.617485	-0.308982
O	4.780572	1.779697	-0.217508
O	4.304572	-0.037079	-1.446727
H	4.359402	0.593484	-2.179126
H	5.756822	0.933982	1.915439

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	1.454972
N1	C7	1.362326
N1	H2	1.006943
C3	C5	1.520164
C3	H4	1.088957
C3	H18	1.085884
C5	O16	1.317341
C5	O6	1.220517
C7	C8	1.540555
C7	O9	1.213092
C8	C12	1.524773
C8	N10	1.455537
C8	H11	1.092886
N10	C21	1.340847
N10	H13	1.006613
C12	S19	1.815463
C12	H14	1.090022
C12	H15	1.089358
O16	H17	0.974057
S19	H20	1.336958
C21	C23	1.513433
C21	O22	1.230600
C23	C26	1.536495
C23	H24	1.089898
C23	H25	1.089424
C26	C29	1.545804
C26	H28	1.094097
C26	H27	1.091140
C29	C34	1.526199
C29	N31	1.497832
C29	H30	1.092858
N31	H32	1.067157
N31	H38	1.019054
N31	H33	1.018272
C34	O36	1.322045
C34	O35	1.208464
O36	H37	0.968000

Total SCF energy

	Value	Units
Total Energy	-1406.24051161	Eh
Nuclear Repulsion	1950.84737816	Eh
Electronic Energy	-3357.08788977	Eh
One Electron Energy	-5786.45361558	Eh
Two Electron Energy	2429.36572581	Eh
Potential Energy	-2806.90588557	Eh
Kinetic Energy	1400.66537396	Eh
Virial Ratio	2.00398035
Dispersion correction	-0.083490227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.43234	0.39552	2.82786
y	-5.61884	4.40551	-1.21333
z	4.72253	-4.09549	0.62704
μ [Debye]			7.98228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24051161	Eh
Final Single Point Energy	-1406.33054307
Nuclear Repulsion	1950.84737816	Eh
Zero point vibrational energy	0.31163554	Eh
Dispersion correction	-0.083490227	Eh


Total enthalpy	-1405.99493497	Eh
Final Gibbs free energy	-1406.05905328	Eh

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