/GSH GSH-H_tt_247_OptFreq

Title:	/GSH GSH-H_tt_247_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302237
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_247_OptFreq
N	-1.696574	1.174895	2.561663
H	-2.510544	0.680574	2.228458
C	-1.466571	1.306651	3.992986
H	-1.177807	2.325991	4.239027
C	-0.339975	0.376939	4.433563
O	0.735366	0.743640	4.847009
C	-0.707660	1.531563	1.719712
C	-0.801929	1.189422	0.220490
O	0.320978	2.045885	2.139930
N	-0.005479	-0.020060	0.023010
H	-0.288396	2.006977	-0.286048
C	-2.193453	1.036086	-0.385272
H	-0.490217	-0.903343	0.055183
H	-2.791213	1.912131	-0.136392
H	-2.091783	0.976871	-1.467566
O	-0.657573	-0.907213	4.256202
H	0.100128	-1.463864	4.511399
H	-2.382348	1.040892	4.519036
S	-3.020472	-0.476898	0.207229
H	-4.060665	-0.433168	-0.630250
C	1.346088	-0.012732	-0.003692
O	2.007607	1.017644	-0.058945
C	2.031481	-1.353693	0.183426
H	1.305009	-2.151147	0.349955
H	2.597369	-1.594405	-0.717299
C	2.989742	-1.251956	1.384470
H	3.902023	-0.727634	1.095267
H	3.283603	-2.257031	1.687690
C	2.348972	-0.525638	2.587703
H	1.265480	-0.559659	2.510586
N	2.721488	0.923653	2.616538
H	2.570674	1.315033	1.668583
H	2.095508	1.426533	3.256811
C	2.701980	-1.194785	3.903975
O	2.044233	-2.080237	4.379043
O	3.838093	-0.722651	4.418355
H	4.026846	-1.178948	5.251296
H	3.689474	1.044405	2.910521

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	1.455660
N1	C7	1.346865
N1	H2	1.008923
C3	C5	1.525677
C3	H18	1.089038
C3	H4	1.087646
C5	O16	1.334680
C5	O6	1.209035
C7	C8	1.540654
C7	O9	1.224421
C8	C12	1.525385
C8	N10	1.461567
C8	H11	1.090272
N10	C21	1.351851
N10	H13	1.008065
C12	S19	1.823222
C12	H14	1.089364
C12	H15	1.088671
O16	H17	0.974216
S19	H20	1.336146
C21	C23	1.517548
C21	O22	1.225698
C23	C26	1.539845
C23	H24	1.091525
C23	H25	1.090631
C26	C29	1.544634
C26	H27	1.091242
C26	H28	1.090171
C29	C34	1.518204
C29	N31	1.496678
C29	H30	1.086766
N31	H32	1.036601
N31	H33	1.026980
N31	H38	1.018825
C34	O36	1.333510
C34	O35	1.200977
O36	H37	0.968311

Total SCF energy

	Value	Units
Total Energy	-1406.24354973	Eh
Nuclear Repulsion	1974.53395670	Eh
Electronic Energy	-3380.77750643	Eh
One Electron Energy	-5832.15619689	Eh
Two Electron Energy	2451.37869046	Eh
Potential Energy	-2806.91695982	Eh
Kinetic Energy	1400.67341010	Eh
Virial Ratio	2.00397676
Dispersion correction	-0.086353839	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.53981	-1.00489	0.53492
y	-0.25849	-0.10874	-0.36723
z	-6.15810	5.75996	-0.39815
μ [Debye]			1.93497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24354973	Eh
Final Single Point Energy	-1406.33605297
Nuclear Repulsion	1974.5339567	Eh
Zero point vibrational energy	0.31196447	Eh
Dispersion correction	-0.086353839	Eh


Total enthalpy	-1405.99996569	Eh
Final Gibbs free energy	-1406.06411363	Eh

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