/GSH GSH-H_cc_126_OptFreq

Title:	/GSH GSH-H_cc_126_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303379
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_cc_126_OptFreq
N	-1.449749	-0.764532	-2.730002
H	-1.337271	-1.188984	-3.640213
C	-1.573986	0.670893	-2.743153
H	-2.345560	0.959390	-3.461828
C	-0.266327	1.351825	-3.134791
O	0.744985	0.744174	-3.398147
C	-0.849485	-1.516562	-1.763003
C	-0.887928	-1.114595	-0.274216
O	-0.268245	-2.549827	-2.071892
N	-0.025560	0.017944	-0.012405
H	-0.471702	-1.994638	0.213026
C	-2.296125	-0.948171	0.335153
H	-0.454483	0.930824	0.037417
H	-2.275226	-1.322725	1.356195
H	-3.000994	-1.571050	-0.215621
O	-0.275007	2.674996	-3.186324
H	-1.133086	3.048588	-2.953565
H	-1.898945	1.047855	-1.773129
S	-3.021728	0.710694	0.385921
H	-2.441005	1.119226	1.519741
C	1.345039	0.031698	-0.048710
O	1.956163	1.080159	-0.063780
C	2.069650	-1.307293	-0.029250
H	2.236881	-1.552867	1.023261
H	1.453408	-2.112158	-0.426679
C	3.424251	-1.248956	-0.732966
H	3.879239	-2.242908	-0.721735
H	4.097687	-0.575735	-0.205671
C	3.348120	-0.722299	-2.165704
H	3.034973	0.322262	-2.141318
N	2.326312	-1.451989	-3.006966
H	2.779280	-1.890372	-3.809719
H	1.801593	-2.163251	-2.490750
C	4.724237	-0.759313	-2.817589
O	5.691668	-0.285239	-2.309033
O	4.714149	-1.380958	-4.016828
H	5.610437	-1.362684	-4.380757
H	1.625865	-0.766816	-3.340548

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	1.440851
N1	C7	1.364168
N1	H2	1.010591
C3	C5	1.525458
C3	H4	1.093184
C3	H18	1.090250
C5	O16	1.324203
C5	O6	1.208862
C7	C8	1.542576
C7	O9	1.225108
C8	C12	1.543388
C8	N10	1.447366
C8	H11	1.088634
N10	C21	1.371149
N10	H13	1.009855
C12	S19	1.811328
C12	H15	1.090032
C12	H14	1.087775
O16	H17	0.964390
S19	H20	1.337791
C21	C23	1.522609
C21	O22	1.213660
C23	C26	1.527600
C23	H24	1.093642
C23	H25	1.088812
C26	C29	1.528366
C26	H27	1.093198
C26	H28	1.088477
C29	C34	1.523162
C29	N31	1.511377
C29	H30	1.090763
N31	H38	1.035068
N31	H33	1.023573
N31	H32	1.020672
C34	O36	1.350821
C34	O35	1.191343
O36	H37	0.967528

Total SCF energy

	Value	Units
Total Energy	-1406.22111792	Eh
Nuclear Repulsion	1911.18455537	Eh
Electronic Energy	-3317.40567328	Eh
One Electron Energy	-5705.02377160	Eh
Two Electron Energy	2387.61809831	Eh
Potential Energy	-2806.87007234	Eh
Kinetic Energy	1400.64895443	Eh
Virial Ratio	2.00397827
Dispersion correction	-0.083736053	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22679	1.14603	-1.08076
y	-6.15006	5.02199	-1.12807
z	3.13477	-4.35059	-1.21582
μ [Debye]			5.03174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22111792	Eh
Final Single Point Energy	-1406.30998768
Nuclear Repulsion	1911.18455537	Eh
Zero point vibrational energy	0.31087606	Eh
Dispersion correction	-0.083736053	Eh


Total enthalpy	-1405.97462803	Eh
Final Gibbs free energy	-1406.04033756	Eh

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