/GSH GSH-H_ct_056_OptFreq

Title:	/GSH GSH-H_ct_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303077
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_056_OptFreq
N	-1.031305	-1.358600	-2.130843
H	-0.844914	-0.368552	-2.138547
C	-1.506547	-2.007194	-3.324785
H	-1.763706	-3.037929	-3.069424
C	-0.497980	-2.066743	-4.450193
O	0.678962	-1.771322	-4.376543
C	-1.096945	-1.973342	-0.919004
C	-0.876222	-1.072195	0.302993
O	-1.350876	-3.157065	-0.784726
N	0.037516	0.028177	0.054943
H	-0.513318	-1.727247	1.098002
C	-2.247719	-0.535824	0.723853
H	-0.290808	0.952592	0.301696
H	-2.657909	0.097957	-0.064604
H	-2.913375	-1.382760	0.881521
O	-1.070579	-2.488851	-5.566330
H	-0.414070	-2.524178	-6.275098
H	-2.412198	-1.533309	-3.711061
S	-2.056185	0.420419	2.253771
H	-3.313013	0.873655	2.302835
C	1.411727	-0.065045	0.030140
O	2.112686	0.921083	0.024702
C	2.014264	-1.456465	-0.102535
H	1.337631	-2.236503	0.230392
H	2.902989	-1.487165	0.527289
C	2.387255	-1.636421	-1.577355
H	3.263296	-1.016885	-1.787766
H	1.576934	-1.270750	-2.208510
C	2.687970	-3.072532	-2.022215
H	3.546968	-3.494630	-1.498137
N	3.001556	-3.009888	-3.491567
H	2.185659	-2.576958	-3.972532
H	3.832028	-2.446242	-3.665746
C	1.494126	-4.020648	-1.918421
O	0.889287	-4.387539	-2.892941
O	1.233326	-4.358370	-0.669382
H	0.353897	-4.769691	-0.629336
H	3.130789	-3.940452	-3.887712

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	1.439454
N1	C7	1.360430
N1	H2	1.007470
C3	C5	1.512381
C3	H18	1.092694
C3	H4	1.092591
C5	O16	1.323558
C5	O6	1.215685
C7	C8	1.534295
C7	O9	1.218077
C8	C12	1.531607
C8	N10	1.451642
C8	H11	1.092168
N10	C21	1.377593
N10	H13	1.011547
C12	S19	1.814314
C12	H14	1.091604
C12	H15	1.088695
O16	H17	0.966749
S19	H20	1.336954
C21	C23	1.522072
C21	O22	1.209885
C23	C26	1.531862
C23	H25	1.089703
C23	H24	1.084957
C26	C29	1.533214
C26	H27	1.093410
C26	H28	1.090272
C29	C34	1.528058
C29	N31	1.503747
C29	H30	1.091193
N31	H32	1.041366
N31	H38	1.019599
N31	H33	1.018685
C34	O36	1.319913
C34	O35	1.204213
O36	H37	0.971691

Total SCF energy

	Value	Units
Total Energy	-1406.22955562	Eh
Nuclear Repulsion	1929.03757411	Eh
Electronic Energy	-3335.26712973	Eh
One Electron Energy	-5741.42963156	Eh
Two Electron Energy	2406.16250183	Eh
Potential Energy	-2806.88694617	Eh
Kinetic Energy	1400.65739055	Eh
Virial Ratio	2.00397825
Dispersion correction	-0.083205395	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.68667	-1.85010	1.83657
y	-0.55808	-1.01211	-1.57019
z	-3.00807	-0.14025	-3.14832
μ [Debye]			10.08758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22955562	Eh
Final Single Point Energy	-1406.31938002
Nuclear Repulsion	1929.03757411	Eh
Zero point vibrational energy	0.31096014	Eh
Dispersion correction	-0.083205395	Eh


Total enthalpy	-1405.9834337	Eh
Final Gibbs free energy	-1406.0487123	Eh

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