/GSH GSH-H_ct_183_OptFreq

Title:	/GSH GSH-H_ct_183_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302952
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_ct_183_OptFreq
N	-0.565790	-1.308699	-2.424364
H	-0.441011	-0.310784	-2.387908
C	-0.478599	-1.999226	-3.704962
H	-1.313147	-2.695763	-3.805186
C	0.848236	-2.750569	-3.769702
O	1.794190	-2.369387	-4.436799
C	-0.773648	-1.981574	-1.274141
C	-0.893825	-1.151054	0.005425
O	-0.843085	-3.207207	-1.239929
N	0.015313	-0.018365	0.001218
H	-0.677525	-1.843230	0.821597
C	-2.320996	-0.620402	0.172895
H	-0.372853	0.902033	0.145594
H	-2.385740	-0.128499	1.143426
H	-2.530397	0.111222	-0.610345
O	0.965689	-3.795398	-2.977182
H	0.185032	-3.839480	-2.355286
H	-0.509904	-1.270055	-4.509431
S	-3.511725	-1.984708	0.084230
H	-4.583237	-1.226754	0.340954
C	1.388299	-0.043930	0.018662
O	2.028935	0.984932	0.043443
C	2.091494	-1.393931	-0.056566
H	2.776806	-1.436409	0.791537
H	1.419043	-2.241527	0.026051
C	2.863401	-1.422317	-1.378556
H	3.473987	-0.516809	-1.425291
H	2.152181	-1.355483	-2.200412
C	3.787068	-2.618041	-1.630185
H	4.712412	-2.500787	-1.058906
N	4.166754	-2.604684	-3.088989
H	3.299984	-2.630136	-3.691091
H	4.681210	-1.755495	-3.318456
C	3.272651	-4.011856	-1.262480
O	2.608906	-4.252381	-0.301901
O	3.761541	-4.935784	-2.108572
H	3.455086	-5.809177	-1.826532
H	4.738474	-3.416553	-3.321558

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	1.457519
N1	C7	1.348695
N1	H2	1.006346
C3	C5	1.526171
C3	H4	1.091641
C3	H18	1.086205
C5	O16	1.316644
C5	O6	1.218666
C7	C8	1.530194
C7	O9	1.228075
C8	C12	1.531814
C8	N10	1.452423
C8	H11	1.091801
N10	C21	1.373335
N10	H13	1.009282
C12	S19	1.813016
C12	H15	1.092056
C12	H14	1.089996
O16	H17	0.999061
S19	H20	1.337363
C21	C23	1.524023
C21	O22	1.212265
C23	C26	1.531112
C23	H24	1.091208
C23	H25	1.085097
C26	C29	1.531742
C26	H27	1.093135
C26	H28	1.088921
C29	C34	1.530540
C29	N31	1.507464
C29	H30	1.093787
N31	H32	1.055682
N31	H38	1.019845
N31	H33	1.019040
C34	O36	1.344815
C34	O35	1.192108
O36	H37	0.967614

Total SCF energy

	Value	Units
Total Energy	-1406.22584524	Eh
Nuclear Repulsion	1935.03918773	Eh
Electronic Energy	-3341.26503297	Eh
One Electron Energy	-5753.15064059	Eh
Two Electron Energy	2411.88560763	Eh
Potential Energy	-2806.86021322	Eh
Kinetic Energy	1400.63436799	Eh
Virial Ratio	2.00399210
Dispersion correction	-0.084466244	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.09542	-1.80060	2.29482
y	5.45172	-5.44528	0.00644
z	-1.93096	0.03142	-1.89953
μ [Debye]			7.57202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22584524	Eh
Final Single Point Energy	-1406.3153582
Nuclear Repulsion	1935.03918773	Eh
Zero point vibrational energy	0.31116589	Eh
Dispersion correction	-0.084466244	Eh


Total enthalpy	-1405.98149989	Eh
Final Gibbs free energy	-1406.04631308	Eh

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