/GSH GSH-H_cc_142_OptFreq

Title:	/GSH GSH-H_cc_142_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303364
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_cc_142_OptFreq
N	-1.244814	-2.430977	-2.571657
H	-1.073697	-2.470607	-3.566756
C	-1.398408	-3.713724	-1.931884
H	-1.879978	-3.621659	-0.956285
C	-0.044299	-4.407944	-1.742171
O	1.002303	-3.852214	-1.963306
C	-0.608308	-1.371666	-1.990921
C	-0.810387	-1.137678	-0.482446
O	0.064698	-0.604357	-2.662390
N	-0.007573	-0.031954	-0.026975
H	-0.517266	-2.041682	0.057449
C	-2.291435	-0.875503	-0.163018
H	-0.401288	0.877725	-0.230072
H	-2.899251	-1.717152	-0.491655
H	-2.411096	-0.780969	0.914398
O	-0.066255	-5.658331	-1.294925
H	-0.961706	-5.996510	-1.179036
H	-2.050013	-4.342210	-2.542608
S	-2.974524	0.584257	-0.987632
H	-2.728429	1.462424	-0.009398
C	1.363642	-0.001816	-0.036871
O	1.970865	1.048889	-0.044781
C	2.103675	-1.330009	0.019897
H	2.175289	-1.615161	1.073025
H	1.549211	-2.127469	-0.471104
C	3.512554	-1.218878	-0.559824
H	4.008224	-2.192311	-0.504450
H	4.100316	-0.512853	0.023717
C	3.521234	-0.713677	-2.000533
H	3.133392	0.306421	-2.023638
N	2.657777	-1.543904	-2.904425
H	3.151887	-1.624975	-3.802042
H	2.500863	-2.487431	-2.540432
C	4.901724	-0.709951	-2.643613
O	5.108570	-1.209709	-3.721207
O	5.800681	-0.089031	-1.897431
H	6.649781	-0.085033	-2.362611
H	1.720407	-1.122079	-3.024885

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	1.441645
N1	C7	1.365479
N1	H2	1.010482
C3	C5	1.533474
C3	H18	1.092047
C3	H4	1.091870
C5	O16	1.328149
C5	O6	1.205451
C7	C8	1.539832
C7	O9	1.221708
C8	C12	1.537619
C8	N10	1.440344
C8	H11	1.092991
N10	C21	1.371582
N10	H13	1.011818
C12	S19	1.810386
C12	H14	1.088952
C12	H15	1.088155
O16	H17	0.964172
S19	H20	1.337416
C21	C23	1.521502
C21	O22	1.213575
C23	C26	1.527536
C23	H24	1.093398
C23	H25	1.088327
C26	C29	1.526744
C26	H27	1.093767
C26	H28	1.088327
C29	C34	1.522931
C29	N31	1.500618
C29	H30	1.091584
N31	H38	1.034944
N31	H32	1.027829
N31	H33	1.023404
C34	O36	1.323047
C34	O35	1.205716
O36	H37	0.968183

Total SCF energy

	Value	Units
Total Energy	-1406.23448540	Eh
Nuclear Repulsion	1885.41217836	Eh
Electronic Energy	-3291.64666376	Eh
One Electron Energy	-5654.04705378	Eh
Two Electron Energy	2362.40039002	Eh
Potential Energy	-2806.89540201	Eh
Kinetic Energy	1400.66091661	Eh
Virial Ratio	2.00397924
Dispersion correction	-0.083011782	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11198	1.62065	-0.49134
y	-5.34410	2.69269	-2.65142
z	4.52766	-4.75018	-0.22252
μ [Debye]			6.87740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2344854	Eh
Final Single Point Energy	-1406.32295221
Nuclear Repulsion	1885.41217836	Eh
Zero point vibrational energy	0.31097432	Eh
Dispersion correction	-0.083011782	Eh


Total enthalpy	-1405.98726061	Eh
Final Gibbs free energy	-1406.05315238	Eh

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