/GSH GSH-H_tt_122_OptFreq

Title:	/GSH GSH-H_tt_122_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302358
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_122_OptFreq
N	-0.843129	3.055655	1.832203
H	-1.443059	3.461918	1.127911
C	-0.887903	3.605756	3.165083
H	0.056500	3.440198	3.681075
C	-2.009050	2.979004	3.983130
O	-2.833831	2.221438	3.545195
C	-0.442167	1.795204	1.629729
C	-0.763199	1.220794	0.241642
O	0.127304	1.133172	2.500954
N	0.026103	0.029739	0.007728
H	-0.508182	1.971329	-0.508254
C	-2.249743	0.847190	0.111014
H	-0.424170	-0.863586	0.111104
H	-2.373856	0.314770	-0.832820
H	-2.545806	0.175832	0.918061
O	-1.962032	3.394119	5.250658
H	-2.702627	2.997563	5.729725
H	-1.051371	4.682345	3.112788
S	-3.396199	2.242234	0.049827
H	-3.638614	2.297326	1.365630
C	1.371022	0.078282	-0.005946
O	1.981115	1.144199	0.007504
C	2.098711	-1.253660	0.003259
H	1.436198	-2.053951	0.341253
H	2.383139	-1.484114	-1.026219
C	3.361755	-1.209939	0.865764
H	4.077619	-0.498669	0.446812
H	3.833529	-2.191571	0.844927
C	3.102227	-0.853286	2.333797
H	2.258132	-1.428748	2.721459
N	2.791648	0.598657	2.522062
H	1.778532	0.769550	2.696144
H	3.376506	0.947695	3.289480
C	4.303611	-1.141306	3.232296
O	4.809679	-0.296355	3.923545
O	4.682791	-2.409755	3.163211
H	5.432219	-2.548648	3.760362
H	2.981841	1.112503	1.652060

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	1.442631
N1	C7	1.338097
N1	H2	1.010442
C3	C5	1.522823
C3	H18	1.090184
C3	H4	1.088832
C5	O16	1.334600
C5	O6	1.202480
C7	C8	1.536162
C7	O9	1.233538
C8	C12	1.538329
C8	N10	1.447869
C8	H11	1.091183
N10	C21	1.345864
N10	H13	1.005715
C12	S19	1.806724
C12	H15	1.090734
C12	H14	1.090733
O16	H17	0.967080
S19	H20	1.339081
C21	C23	1.517790
C21	O22	1.228240
C23	C26	1.530067
C23	H25	1.092627
C23	H24	1.092533
C26	C29	1.532866
C26	H27	1.092651
C26	H28	1.089315
C29	C34	1.527606
C29	N31	1.496677
C29	H30	1.092673
N31	H32	1.042071
N31	H38	1.028161
N31	H33	1.026069
C34	O36	1.325712
C34	O35	1.203276
O36	H37	0.968258

Total SCF energy

	Value	Units
Total Energy	-1406.26253880	Eh
Nuclear Repulsion	1828.69927666	Eh
Electronic Energy	-3234.96181546	Eh
One Electron Energy	-5541.57323831	Eh
Two Electron Energy	2306.61142284	Eh
Potential Energy	-2806.94571806	Eh
Kinetic Energy	1400.68317926	Eh
Virial Ratio	2.00398331
Dispersion correction	-0.080396285	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.88839	-3.20541	1.68298
y	-5.53764	4.05077	-1.48687
z	-3.64546	4.07371	0.42826
μ [Debye]			5.81101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2625388	Eh
Final Single Point Energy	-1406.34831409
Nuclear Repulsion	1828.69927666	Eh
Zero point vibrational energy	0.3112485	Eh
Dispersion correction	-0.080396285	Eh


Total enthalpy	-1406.01279003	Eh
Final Gibbs free energy	-1406.07810654	Eh

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