/GSH GSH-H_ct_272_OptFreq

Title:	/GSH GSH-H_ct_272_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302869
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_272_OptFreq
N	-1.688231	-1.697305	-2.748156
H	-2.471965	-2.100450	-2.267220
C	-1.637674	-1.760437	-4.196332
H	-0.693159	-2.184025	-4.532881
C	-1.788892	-0.409891	-4.881660
O	-1.264727	-0.135780	-5.920807
C	-0.762139	-1.006656	-2.069714
C	-0.871707	-0.996323	-0.529990
O	0.157525	-0.437830	-2.652981
N	0.010477	0.004580	0.018306
H	-0.566197	-1.987956	-0.185260
C	-2.299256	-0.737879	-0.033540
H	-0.369576	0.944516	-0.001046
H	-2.982266	-1.525999	-0.348353
H	-2.290702	-0.752998	1.056283
O	-2.616368	0.418650	-4.213366
H	-2.698584	1.226390	-4.738868
H	-2.446498	-2.404050	-4.543976
S	-2.942840	0.887674	-0.495407
H	-3.018258	0.666108	-1.814729
C	1.360922	-0.026189	0.016335
O	2.005565	1.022560	0.064562
C	2.103130	-1.348675	-0.019772
H	2.891127	-1.244414	0.728331
H	1.472848	-2.182785	0.286410
C	2.737739	-1.690742	-1.377277
H	1.977289	-1.995187	-2.097065
H	3.398283	-2.546474	-1.241561
C	3.593480	-0.593984	-2.009236
H	4.312656	-0.204699	-1.283725
N	2.770230	0.579482	-2.456524
H	1.844999	0.268195	-2.793627
H	2.579441	1.160080	-1.621026
C	4.407697	-1.152823	-3.176741
O	4.860307	-2.256329	-3.194882
O	4.580614	-0.235303	-4.146348
H	5.136662	-0.616278	-4.840693
H	3.250889	1.108175	-3.182281

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	1.450433
N1	C7	1.339748
N1	H2	1.004024
C3	C5	1.522010
C3	H18	1.090546
C3	H4	1.088485
C5	O16	1.348263
C5	O6	1.195706
C7	C8	1.543652
C7	O9	1.228636
C8	C12	1.533347
C8	N10	1.442458
C8	H11	1.093394
N10	C21	1.350797
N10	H13	1.014049
C12	S19	1.808299
C12	H15	1.089961
C12	H14	1.089377
O16	H17	0.967138
S19	H20	1.339922
C21	C23	1.516953
C21	O22	1.231976
C23	C26	1.537062
C23	H24	1.091544
C23	H25	1.089377
C26	C29	1.527921
C26	H27	1.090443
C26	H28	1.089502
C29	C34	1.529156
C29	N31	1.501609
C29	H30	1.093217
N31	H33	1.035158
N31	H32	1.032759
N31	H38	1.018466
C34	O36	1.346061
C34	O35	1.192858
O36	H37	0.967702

Total SCF energy

	Value	Units
Total Energy	-1406.24462578	Eh
Nuclear Repulsion	1873.31503618	Eh
Electronic Energy	-3279.55966196	Eh
One Electron Energy	-5629.80031082	Eh
Two Electron Energy	2350.24064886	Eh
Potential Energy	-2806.91247548	Eh
Kinetic Energy	1400.66784969	Eh
Virial Ratio	2.00398151
Dispersion correction	-0.081514505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.46734	-1.01066	0.45668
y	-5.59497	4.84718	-0.74779
z	4.79705	-4.72387	0.07318
μ [Debye]			2.23491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24462578	Eh
Final Single Point Energy	-1406.33119319
Nuclear Repulsion	1873.31503618	Eh
Zero point vibrational energy	0.31134663	Eh
Dispersion correction	-0.081514505	Eh


Total enthalpy	-1405.99599927	Eh
Final Gibbs free energy	-1406.06150805	Eh

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