/GSH GSH-H_ct_080_OptFreq

Title:	/GSH GSH-H_ct_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303053
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_080_OptFreq
N	-0.968578	-0.979638	-2.534579
H	-1.159934	-0.011529	-2.340716
C	-1.176317	-1.458424	-3.879629
H	-1.606028	-2.463467	-3.838916
C	0.085847	-1.563130	-4.717245
O	1.193984	-1.826025	-4.297604
C	-0.737669	-1.807041	-1.496006
C	-0.873042	-1.190563	-0.095916
O	-0.434604	-2.985672	-1.651530
N	0.019206	-0.063885	0.094849
H	-0.639729	-2.000007	0.598054
C	-2.313016	-0.740255	0.166079
H	-0.381083	0.842170	0.287269
H	-2.419946	-0.470570	1.216448
H	-2.546496	0.151097	-0.421910
O	-0.172496	-1.370372	-6.000946
H	0.637671	-1.496931	-6.515544
H	-1.887999	-0.814464	-4.393126
S	-3.552903	-1.958568	-0.316503
H	-3.197965	-2.906319	0.559271
C	1.387516	-0.104071	0.224808
O	2.026996	0.903537	0.421430
C	2.075454	-1.448976	0.058732
H	2.724992	-1.582143	0.923730
H	1.364370	-2.274939	0.047607
C	2.925837	-1.416071	-1.219212
H	3.823289	-0.828650	-1.033963
H	2.388471	-0.924028	-2.033905
C	3.345411	-2.797545	-1.710454
H	4.089692	-2.690402	-2.503351
N	2.180894	-3.510891	-2.327017
H	1.348729	-3.536890	-1.718230
H	1.856528	-2.983225	-3.156916
C	3.996636	-3.641975	-0.621124
O	4.761538	-3.195849	0.177584
O	3.630063	-4.935691	-0.701915
H	4.102849	-5.433040	-0.019256
H	2.421926	-4.467515	-2.578077

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	1.442758
N1	C7	1.347794
N1	H2	1.005701
C3	C5	1.518427
C3	H4	1.093810
C3	H18	1.088510
C5	O16	1.323550
C5	O6	1.213746
C7	C8	1.535781
C7	O9	1.226869
C8	C12	1.531321
C8	N10	1.449793
C8	H11	1.091434
N10	C21	1.375055
N10	H13	1.009055
C12	S19	1.804021
C12	H15	1.093047
C12	H14	1.089697
O16	H17	0.968090
S19	H20	1.338355
C21	C23	1.519740
C21	O22	1.209491
C23	C26	1.535374
C23	H25	1.089945
C23	H24	1.089887
C26	C29	1.525068
C26	H28	1.092974
C26	H27	1.088486
C29	C34	1.524400
C29	N31	1.498370
C29	H30	1.092758
N31	H33	1.035556
N31	H32	1.031405
N31	H38	1.017967
C34	O36	1.347072
C34	O35	1.192492
O36	H37	0.967939

Total SCF energy

	Value	Units
Total Energy	-1406.23985721	Eh
Nuclear Repulsion	1872.85111369	Eh
Electronic Energy	-3279.09097090	Eh
One Electron Energy	-5628.88371531	Eh
Two Electron Energy	2349.79274441	Eh
Potential Energy	-2806.89550605	Eh
Kinetic Energy	1400.65564884	Eh
Virial Ratio	2.00398685
Dispersion correction	-0.081108171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21852	0.21091	-0.00761
y	-0.63043	-1.03309	-1.66352
z	-0.33628	-1.72331	-2.05959
μ [Debye]			6.72942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23985721	Eh
Final Single Point Energy	-1406.32606963
Nuclear Repulsion	1872.85111369	Eh
Zero point vibrational energy	0.31058307	Eh
Dispersion correction	-0.081108171	Eh


Total enthalpy	-1405.99049701	Eh
Final Gibbs free energy	-1406.05673667	Eh

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