/GSH GSH-H_tc_132_OptFreq

Title:	/GSH GSH-H_tc_132_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302712
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_132_OptFreq
N	-2.480444	-0.013276	-1.464744
H	-3.459724	-0.113463	-1.685374
C	-1.548696	-0.439686	-2.479133
H	-2.027231	-0.384549	-3.459754
C	-1.024523	-1.855897	-2.353776
O	-0.228496	-2.338817	-3.124994
C	-2.305940	0.849420	-0.414385
C	-0.918585	1.124859	0.191788
O	-3.252589	1.392305	0.108440
N	0.002904	0.000482	-0.013115
H	-1.125521	1.193497	1.263186
C	-0.434860	2.510636	-0.240789
H	-0.437980	-0.906071	0.043538
H	-1.245867	3.194715	0.011214
H	0.442914	2.809074	0.321844
O	-1.503605	-2.535839	-1.303547
H	-1.175348	-3.444368	-1.363521
H	-0.690683	0.226398	-2.544667
S	-0.149200	2.740730	-2.007799
H	0.992320	2.051622	-2.083453
C	1.338130	-0.000920	-0.017675
O	2.027939	1.027899	0.022643
C	1.975702	-1.382697	-0.073384
H	1.867783	-1.826027	0.920423
H	1.407416	-2.018472	-0.754720
C	3.461665	-1.408348	-0.449120
H	3.767054	-2.451994	-0.516973
H	4.061635	-0.958157	0.345097
C	3.828985	-0.730874	-1.782639
H	4.742979	-1.164161	-2.188784
N	4.044709	0.736198	-1.576491
H	3.312227	1.038656	-0.857881
H	4.980997	0.938188	-1.235476
C	2.703018	-0.866434	-2.800556
O	2.081739	0.089812	-3.193576
O	2.485927	-2.126237	-3.113431
H	1.619745	-2.207601	-3.561351
H	3.869682	1.247352	-2.442926

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	1.441862
N1	C7	1.370383
N1	H2	1.008813
C3	C5	1.515297
C3	H4	1.092544
C3	H18	1.088186
C5	O16	1.339710
C5	O6	1.208986
C7	C8	1.538852
C7	O9	1.210047
C8	C12	1.530193
C8	N10	1.468111
C8	H11	1.093356
N10	C21	1.335235
N10	H13	1.009667
C12	S19	1.804680
C12	H14	1.090505
C12	H15	1.084485
O16	H17	0.967871
S19	H20	1.335538
C21	C23	1.522797
C21	O22	1.239327
C23	C26	1.532945
C23	H24	1.093545
C23	H25	1.091502
C26	C29	1.540184
C26	H28	1.092436
C26	H27	1.089524
C29	C34	1.523920
C29	N31	1.497109
C29	H30	1.089989
N31	H32	1.069771
N31	H38	1.021089
N31	H33	1.016723
C34	O36	1.316101
C34	O35	1.206175
O36	H37	0.978531

Total SCF energy

	Value	Units
Total Energy	-1406.22967146	Eh
Nuclear Repulsion	1980.66277671	Eh
Electronic Energy	-3386.89244817	Eh
One Electron Energy	-5844.19242402	Eh
Two Electron Energy	2457.29997585	Eh
Potential Energy	-2806.88307940	Eh
Kinetic Energy	1400.65340794	Eh
Virial Ratio	2.00398119
Dispersion correction	-0.086157867	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.45001	-7.26571	4.18430
y	-2.57665	0.85663	-1.72002
z	4.53087	-4.22877	0.30210
μ [Debye]			11.52478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22967146	Eh
Final Single Point Energy	-1406.32186353
Nuclear Repulsion	1980.66277671	Eh
Zero point vibrational energy	0.31113008	Eh
Dispersion correction	-0.086157867	Eh


Total enthalpy	-1405.98702086	Eh
Final Gibbs free energy	-1406.05143035	Eh

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