/GSH GSH-H_tt_102_OptFreq

Title:	/GSH GSH-H_tt_102_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302377
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_102_OptFreq
N	-0.154045	2.752531	-2.244499
H	-0.150664	3.469038	-1.525288
C	0.206686	3.101325	-3.592777
H	-0.436096	2.564576	-4.296471
C	1.652811	2.785849	-3.958685
O	2.488566	2.412510	-3.176223
C	-0.127552	1.476401	-1.835578
C	-0.694460	1.155671	-0.436753
O	0.226029	0.551781	-2.566835
N	0.033457	0.009887	0.096724
H	-1.689127	0.764474	-0.672580
C	-0.948842	2.287856	0.575393
H	-0.419483	-0.880369	-0.021350
H	-1.894584	2.770609	0.323708
H	-1.084629	1.816284	1.547359
O	1.962004	2.933027	-5.248378
H	1.212215	3.233349	-5.774188
H	0.037345	4.170380	-3.736590
S	0.216964	3.667152	0.729928
H	1.337366	2.935991	0.738536
C	1.391449	0.003096	0.052211
O	2.039149	1.036722	0.026823
C	2.045588	-1.361827	-0.060548
H	1.941116	-1.889910	0.890457
H	1.480991	-1.949786	-0.790745
C	3.528404	-1.311293	-0.438089
H	3.834235	-2.319414	-0.729012
H	4.128330	-1.038457	0.429667
C	3.920458	-0.310205	-1.540224
H	3.975946	0.690281	-1.122060
N	2.965749	-0.241973	-2.687623
H	3.192940	-0.973170	-3.365201
H	1.970047	-0.265303	-2.427220
C	5.256276	-0.710571	-2.146106
O	5.358573	-1.155630	-3.259923
O	6.254199	-0.540456	-1.287658
H	7.078467	-0.834378	-1.701709
H	3.065249	0.676083	-3.147569

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	1.438624
N1	C7	1.340308
N1	H2	1.015213
C3	C5	1.524694
C3	H4	1.093825
C3	H18	1.091896
C5	O16	1.334380
C5	O6	1.204207
C7	C8	1.543037
C7	O9	1.230723
C8	C12	1.539803
C8	N10	1.458520
C8	H11	1.094537
N10	C21	1.358738
N10	H13	1.005809
C12	S19	1.812579
C12	H14	1.091249
C12	H15	1.088823
O16	H17	0.963770
S19	H20	1.337898
C21	C23	1.517770
C21	O22	1.220058
C23	C26	1.530959
C23	H25	1.094373
C23	H24	1.092793
C26	C29	1.539670
C26	H27	1.092921
C26	H28	1.089656
C29	C34	1.520459
C29	N31	1.494205
C29	H30	1.085777
N31	H38	1.031638
N31	H33	1.029454
N31	H32	1.022437
C34	O36	1.327299
C34	O35	1.203798
O36	H37	0.968115

Total SCF energy

	Value	Units
Total Energy	-1406.24196475	Eh
Nuclear Repulsion	1926.55004729	Eh
Electronic Energy	-3332.79201204	Eh
One Electron Energy	-5737.19411122	Eh
Two Electron Energy	2404.40209918	Eh
Potential Energy	-2806.91941645	Eh
Kinetic Energy	1400.67745170	Eh
Virial Ratio	2.00397273
Dispersion correction	-0.083015960	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80850	3.94929	-0.85921
y	-6.31600	5.08794	-1.22805
z	2.25469	-3.10700	-0.85232
μ [Debye]			4.38252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24196475	Eh
Final Single Point Energy	-1406.33166389
Nuclear Repulsion	1926.55004729	Eh
Zero point vibrational energy	0.31101844	Eh
Dispersion correction	-0.083015960	Eh


Total enthalpy	-1405.99583932	Eh
Final Gibbs free energy	-1406.06081464	Eh

Report data

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