/GSH GSH-H_tt_335_OptFreq

Title:	/GSH GSH-H_tt_335_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302156
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_335_OptFreq
N	-3.250524	1.519413	0.372907
H	-2.989888	2.479360	0.193498
C	-4.632528	1.161601	0.160125
H	-4.862290	0.224453	0.665608
C	-4.921579	0.998025	-1.325582
O	-4.114663	1.171233	-2.200823
C	-2.301966	0.591007	0.137597
C	-0.882278	1.124640	-0.103069
O	-2.519092	-0.608507	0.081439
N	-0.036257	-0.056931	-0.110533
H	-0.569650	1.788732	0.704597
C	-0.797632	1.867849	-1.450797
H	-0.557721	-0.928251	-0.108648
H	0.242112	1.910339	-1.767265
H	-1.380597	1.334495	-2.202691
O	-6.193298	0.643260	-1.532887
H	-6.330965	0.556053	-2.485544
H	-5.285846	1.932092	0.569171
S	-1.459582	3.548084	-1.412983
H	-0.454642	4.091067	-0.713864
C	1.281386	-0.017894	-0.051231
O	1.912059	1.060465	-0.002624
C	2.041731	-1.326754	-0.044613
H	2.685258	-1.297999	0.838588
H	1.367474	-2.172297	0.088621
C	2.884499	-1.578538	-1.311228
H	2.246923	-1.949052	-2.112755
H	3.589606	-2.380247	-1.084425
C	3.667400	-0.393952	-1.890614
H	4.482146	-0.782616	-2.507143
N	4.255650	0.484001	-0.835288
H	3.391259	0.834640	-0.271957
H	4.932113	-0.000430	-0.252062
C	2.898268	0.566421	-2.802634
O	3.199367	1.724904	-2.895610
O	1.936883	-0.038533	-3.492913
H	1.547166	0.600786	-4.107215
H	4.688097	1.297636	-1.275963

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	1.443344
N1	C7	1.347988
N1	H2	1.010751
C3	C5	1.522377
C3	H18	1.089862
C3	H4	1.089289
C5	O16	1.336452
C5	O6	1.202980
C7	C8	1.535643
C7	O9	1.220300
C8	C12	1.541394
C8	N10	1.453244
C8	H11	1.091366
N10	C21	1.319554
N10	H13	1.015444
C12	S19	1.806321
C12	H15	1.090715
C12	H14	1.087670
O16	H17	0.966495
S19	H20	1.339217
C21	C23	1.513698
C21	O22	1.250188
C23	C26	1.542066
C23	H24	1.093160
C23	H25	1.089641
C26	C29	1.533580
C26	H28	1.091491
C26	H27	1.089142
C29	C34	1.531555
C29	N31	1.493503
C29	H30	1.093151
N31	H32	1.089707
N31	H38	1.021375
N31	H33	1.016085
C34	O36	1.329179
C34	O35	1.200578
O36	H37	0.968491

Total SCF energy

	Value	Units
Total Energy	-1406.25073082	Eh
Nuclear Repulsion	1848.93180383	Eh
Electronic Energy	-3255.18253465	Eh
One Electron Energy	-5582.79000429	Eh
Two Electron Energy	2327.60746964	Eh
Potential Energy	-2806.90412802	Eh
Kinetic Energy	1400.65339719	Eh
Virial Ratio	2.00399623
Dispersion correction	-0.079939703	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.33059	-8.72572	4.60487
y	-6.59407	5.13670	-1.45736
z	3.42776	-3.13119	0.29657
μ [Debye]			12.29997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25073082	Eh
Final Single Point Energy	-1406.33598924
Nuclear Repulsion	1848.93180383	Eh
Zero point vibrational energy	0.31049648	Eh
Dispersion correction	-0.079939703	Eh


Total enthalpy	-1406.00231828	Eh
Final Gibbs free energy	-1406.06802588	Eh

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