/GSH GSH-H_tt_264_OptFreq

Title:	/GSH GSH-H_tt_264_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302222
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_264_OptFreq
N	-1.297253	3.292375	-1.186781
H	-1.659642	3.648088	-0.310458
C	-1.168983	4.170906	-2.339721
H	-1.620965	5.131079	-2.087421
C	-1.848413	3.651660	-3.608587
O	-1.454684	3.943870	-4.696145
C	-0.682236	2.096977	-1.189370
C	-0.750140	1.286575	0.120947
O	-0.160029	1.677660	-2.216861
N	-0.021053	0.036175	0.024747
H	-1.799916	1.010334	0.248173
C	-0.314453	2.080999	1.370855
H	-0.538379	-0.793653	-0.208086
H	-0.089320	1.369122	2.162636
H	0.596815	2.641016	1.171372
O	-2.944053	2.890402	-3.430427
H	-3.105410	2.757429	-2.490774
H	-0.122381	4.335730	-2.590952
S	-1.516170	3.284911	1.984162
H	-2.484143	2.417227	2.306294
C	1.333554	-0.028009	0.001197
O	2.045955	0.959008	0.024271
C	1.939884	-1.434404	0.007850
H	2.285814	-1.597790	1.030665
H	1.200995	-2.203455	-0.215981
C	3.151437	-1.515833	-0.924772
H	3.828838	-2.306410	-0.597700
H	3.675853	-0.559020	-0.838510
C	2.787918	-1.761793	-2.402689
H	2.715346	-2.821122	-2.640228
N	3.874364	-1.158632	-3.263630
H	3.728907	-0.141573	-3.259493
H	4.804682	-1.373694	-2.904515
C	1.471214	-1.069022	-2.743116
O	0.419510	-1.619728	-2.578546
O	1.681014	0.184411	-3.103473
H	0.880591	0.755297	-2.872680
H	3.816595	-1.474325	-4.232536

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	1.455177
N1	C7	1.344332
N1	H2	1.012818
C3	C5	1.530118
C3	H4	1.090814
C3	H18	1.088880
C5	O16	1.345987
C5	O6	1.192976
C7	C8	1.542172
C7	O9	1.226485
C8	C12	1.543763
C8	N10	1.450628
C8	H11	1.092943
N10	C21	1.356331
N10	H13	1.005212
C12	S19	1.808224
C12	H14	1.088288
C12	H15	1.088036
O16	H17	0.962635
S19	H20	1.339260
C21	C23	1.531544
C21	O22	1.217477
C23	C26	1.531103
C23	H24	1.092022
C23	H25	1.089723
C26	C29	1.541714
C26	H28	1.094506
C26	H27	1.091265
C29	C34	1.526280
C29	N31	1.511750
C29	H30	1.088058
N31	H32	1.027416
N31	H38	1.020675
N31	H33	1.020150
C34	O36	1.320972
C34	O35	1.198516
O36	H37	1.009878

Total SCF energy

	Value	Units
Total Energy	-1406.21785861	Eh
Nuclear Repulsion	1879.10337650	Eh
Electronic Energy	-3285.32123511	Eh
One Electron Energy	-5642.77604185	Eh
Two Electron Energy	2357.45480674	Eh
Potential Energy	-2806.83429783	Eh
Kinetic Energy	1400.61643922	Eh
Virial Ratio	2.00399925
Dispersion correction	-0.081170762	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.43181	-7.33419	4.09762
y	-9.91708	6.24891	-3.66818
z	5.23296	-4.62522	0.60774
μ [Debye]			14.06406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21785861	Eh
Final Single Point Energy	-1406.30479746
Nuclear Repulsion	1879.1033765	Eh
Zero point vibrational energy	0.31007789	Eh
Dispersion correction	-0.081170762	Eh


Total enthalpy	-1405.97098297	Eh
Final Gibbs free energy	-1406.03653521	Eh

Report data

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