/GSH GSH-H_tt_049_OptFreq

Title:	/GSH GSH-H_tt_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302429
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_049_OptFreq
N	-2.207831	1.799392	2.231722
H	-2.760281	2.366883	1.616002
C	-2.704825	1.467441	3.555611
H	-1.979756	1.718308	4.326416
C	-2.990173	-0.033557	3.664149
O	-2.671069	-0.688910	4.628696
C	-1.107701	1.146765	1.789596
C	-0.714383	1.243818	0.307629
O	-0.461274	0.452763	2.558717
N	0.011358	0.040724	-0.049699
H	0.002582	2.065351	0.222968
C	-1.869707	1.507583	-0.656620
H	-0.487600	-0.826366	0.079052
H	-2.296656	2.497774	-0.486418
H	-1.485308	1.510793	-1.674753
O	-3.618214	-0.607571	2.646631
H	-3.629717	-0.066544	1.839274
H	-3.627985	2.018970	3.737405
S	-3.269417	0.358838	-0.548641
H	-2.638966	-0.746587	-0.959851
C	1.376016	0.013830	0.094742
O	2.035505	1.017003	0.259962
C	2.050679	-1.353790	0.003767
H	2.111357	-1.636311	-1.049872
H	3.072683	-1.188915	0.346042
C	1.376861	-2.488104	0.787848
H	2.043544	-3.355633	0.790740
H	0.465116	-2.817521	0.289355
C	0.997355	-2.097067	2.217726
H	1.177636	-1.036570	2.407991
N	1.794622	-2.829692	3.272910
H	1.767094	-3.840292	3.131768
H	2.770183	-2.532702	3.275323
C	-0.493239	-2.262636	2.538975
O	-1.329097	-2.271046	1.682570
O	-0.681693	-2.328260	3.852021
H	-1.588961	-2.035971	4.117909
H	1.373140	-2.628425	4.186209

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	1.452541
N1	C7	1.353397
N1	H2	1.003174
C3	C5	1.531731
C3	H18	1.090623
C3	H4	1.087566
C5	O16	1.326375
C5	O6	1.208994
C7	C8	1.536341
C7	O9	1.221087
C8	C12	1.527783
C8	N10	1.449765
C8	H11	1.093674
N10	C21	1.372544
N10	H13	1.008653
C12	S19	1.813963
C12	H14	1.091665
C12	H15	1.088287
O16	H17	0.971940
S19	H20	1.337358
C21	C23	1.527688
C21	O22	1.211850
C23	C26	1.534758
C23	H24	1.092545
C23	H25	1.090334
C26	C29	1.530191
C26	H27	1.094112
C26	H28	1.090087
C29	C34	1.533781
C29	N31	1.511882
C29	H30	1.092408
N31	H38	1.025802
N31	H32	1.020780
N31	H33	1.019769
C34	O36	1.328123
C34	O35	1.196728
O36	H37	0.989578

Total SCF energy

	Value	Units
Total Energy	-1406.21334112	Eh
Nuclear Repulsion	1992.75191361	Eh
Electronic Energy	-3398.96525473	Eh
One Electron Energy	-5869.50145793	Eh
Two Electron Energy	2470.53620320	Eh
Potential Energy	-2806.85580626	Eh
Kinetic Energy	1400.64246514	Eh
Virial Ratio	2.00397737
Dispersion correction	-0.086051521	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.64323	-7.12258	2.52065
y	-3.46699	1.46725	-1.99973
z	-3.04423	3.69689	0.65267
μ [Debye]			8.34492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21334112	Eh
Final Single Point Energy	-1406.30658404
Nuclear Repulsion	1992.75191361	Eh
Zero point vibrational energy	0.31074539	Eh
Dispersion correction	-0.086051521	Eh


Total enthalpy	-1405.97143163	Eh
Final Gibbs free energy	-1406.03543589	Eh

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