/GSH GSH-H_tc_138_OptFreq

Title:	/GSH GSH-H_tc_138_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302707
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_138_OptFreq
N	-2.600858	0.374615	1.753247
H	-2.949491	0.373421	2.702147
C	-3.014914	-0.738328	0.922230
H	-4.102290	-0.810045	0.921029
C	-2.428812	-2.038776	1.462801
O	-1.378384	-2.530714	1.090593
C	-1.481113	1.142917	1.615295
C	-0.758718	1.229626	0.265528
O	-1.049635	1.754693	2.581272
N	-0.021675	-0.005901	0.046825
H	-0.005880	1.999939	0.421681
C	-1.610044	1.662694	-0.930422
H	-0.492895	-0.894193	0.089414
H	-0.929182	1.854323	-1.760629
H	-2.309073	0.900533	-1.270192
O	-3.183465	-2.555461	2.417287
H	-2.777664	-3.358621	2.769741
H	-2.678223	-0.606601	-0.100279
S	-2.476058	3.220415	-0.640738
H	-3.393103	2.743637	0.209312
C	1.343215	-0.009658	-0.001142
O	2.019513	0.992217	-0.044788
C	1.987461	-1.386948	0.083702
H	1.259868	-2.189298	-0.071862
H	2.713784	-1.449126	-0.726570
C	2.745523	-1.526610	1.410299
H	3.306273	-0.608008	1.589811
H	3.481840	-2.331868	1.333933
C	1.900042	-1.791108	2.655780
H	2.569802	-1.924018	3.508600
N	1.116350	-3.075446	2.518621
H	0.275950	-2.933070	1.930008
H	1.693495	-3.819088	2.128824
C	0.850045	-0.748241	3.055743
O	-0.259490	-1.107927	3.379423
O	1.303844	0.475109	3.015593
H	0.553374	1.113727	3.101429
H	0.763029	-3.364638	3.429885

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	1.449370
N1	C7	1.364972
N1	H2	1.010919
C3	C5	1.525417
C3	H4	1.089739
C3	H18	1.084545
C5	O16	1.321933
C5	O6	1.218171
C7	C8	1.533377
C7	O9	1.222111
C8	C12	1.530556
C8	N10	1.455194
C8	H11	1.088362
N10	C21	1.365738
N10	H13	1.006442
C12	S19	1.805655
C12	H14	1.090660
C12	H15	1.088565
O16	H17	0.966418
S19	H20	1.338235
C21	C23	1.522885
C21	O22	1.209561
C23	C26	1.534283
C23	H24	1.094238
C23	H25	1.089932
C26	C29	1.528404
C26	H28	1.093817
C26	H27	1.091098
C29	C34	1.532983
C29	N31	1.510798
C29	H30	1.092495
N31	H32	1.035861
N31	H38	1.019250
N31	H33	1.018843
C34	O36	1.305424
C34	O35	1.210459
O36	H37	0.989144

Total SCF energy

	Value	Units
Total Energy	-1406.21821586	Eh
Nuclear Repulsion	1979.88147805	Eh
Electronic Energy	-3386.09969391	Eh
One Electron Energy	-5842.93517703	Eh
Two Electron Energy	2456.83548312	Eh
Potential Energy	-2806.86130736	Eh
Kinetic Energy	1400.64309150	Eh
Virial Ratio	2.00398040
Dispersion correction	-0.085858733	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.43897	-4.83707	0.60190
y	-11.86035	6.23050	-5.62985
z	-2.04949	3.37845	1.32896
μ [Debye]			14.78261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21821586	Eh
Final Single Point Energy	-1406.30986906
Nuclear Repulsion	1979.88147805	Eh
Zero point vibrational energy	0.31165597	Eh
Dispersion correction	-0.085858733	Eh


Total enthalpy	-1405.97411014	Eh
Final Gibbs free energy	-1406.03881993	Eh

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