/GSH GSH-H_tt_347_OptFreq

Title:	/GSH GSH-H_tt_347_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302145
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_347_OptFreq
N	0.473527	2.344777	1.834441
H	1.228741	2.255444	1.159619
C	0.795624	2.663847	3.217566
H	1.727096	3.221573	3.250273
C	0.974011	1.346971	3.958082
O	2.062780	0.860131	4.207725
C	-0.702878	1.778955	1.509102
C	-0.790670	1.237836	0.076854
O	-1.613248	1.622689	2.324347
N	-0.036158	-0.009453	0.027247
H	-0.319446	1.950248	-0.603698
C	-2.240270	1.010531	-0.343990
H	-0.573485	-0.861222	0.130409
H	-2.812598	1.913898	-0.141543
H	-2.275366	0.819182	-1.414048
O	-0.131314	0.667283	4.227316
H	-0.903067	1.082982	3.755960
H	-0.006878	3.252782	3.663245
S	-3.029933	-0.381079	0.522000
H	-3.262549	-1.127576	-0.562917
C	1.315612	-0.050732	0.016321
O	2.011018	0.957743	-0.002554
C	1.945446	-1.426785	0.129415
H	1.281584	-2.208055	-0.236747
H	2.846415	-1.417001	-0.482480
C	2.357630	-1.688242	1.586432
H	2.984600	-0.859360	1.926386
H	2.956805	-2.601945	1.636852
C	1.166510	-1.811169	2.548655
H	0.495036	-0.961015	2.443312
N	1.653606	-1.780099	3.965699
H	2.427840	-2.426976	4.108657
H	1.945658	-0.789236	4.201402
C	0.338393	-3.053980	2.267049
O	-0.345278	-3.163093	1.291463
O	0.483302	-3.990849	3.216947
H	-0.054959	-4.761341	2.983140
H	0.910694	-2.040887	4.613355

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	1.455537
N1	C7	1.345336
N1	H2	1.016717
C3	C5	1.521298
C3	H18	1.090635
C3	H4	1.086171
C5	O16	1.325219
C5	O6	1.218504
C7	C8	1.533575
C7	O9	1.231997
C8	C12	1.526472
C8	N10	1.458588
C8	H11	1.092124
N10	C21	1.352444
N10	H13	1.012360
C12	S19	1.819364
C12	H14	1.088401
C12	H15	1.087598
O16	H17	0.995281
S19	H20	1.337316
C21	C23	1.517565
C21	O22	1.225140
C23	C26	1.536605
C23	H25	1.089154
C23	H24	1.088655
C26	C29	1.536148
C26	H28	1.093803
C26	H27	1.093483
C29	C34	1.519756
C29	N31	1.498747
C29	H30	1.088456
N31	H33	1.059556
N31	H38	1.019503
N31	H32	1.018982
C34	O36	1.342024
C34	O35	1.196277
O36	H37	0.968529

Total SCF energy

	Value	Units
Total Energy	-1406.24485363	Eh
Nuclear Repulsion	1984.98644048	Eh
Electronic Energy	-3391.23129411	Eh
One Electron Energy	-5852.77315670	Eh
Two Electron Energy	2461.54186259	Eh
Potential Energy	-2806.90466137	Eh
Kinetic Energy	1400.65980773	Eh
Virial Ratio	2.00398744
Dispersion correction	-0.085475102	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.87553	-4.46932	1.40621
y	-2.01679	0.18386	-1.83293
z	-1.63284	2.95062	1.31779
μ [Debye]			6.76023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24485363	Eh
Final Single Point Energy	-1406.33717247
Nuclear Repulsion	1984.98644048	Eh
Zero point vibrational energy	0.31208972	Eh
Dispersion correction	-0.085475102	Eh


Total enthalpy	-1406.00242369	Eh
Final Gibbs free energy	-1406.06601932	Eh

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