/GSH GSH-H_cc_246_OptFreq

Title:	/GSH GSH-H_cc_246_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303261
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_246_OptFreq
N	-2.080021	-2.149631	-1.382035
H	-2.427380	-2.017056	-2.319172
C	-2.581873	-3.278785	-0.636169
H	-1.944962	-3.496513	0.219259
C	-2.665289	-4.567005	-1.434568
O	-3.028514	-5.604638	-0.979885
C	-1.173490	-1.207115	-0.998403
C	-0.757102	-1.163403	0.484715
O	-0.724288	-0.420094	-1.812635
N	0.313596	-0.220224	0.708920
H	-0.433472	-2.158771	0.793436
C	-1.945625	-0.764512	1.368473
H	0.036548	0.734593	0.886119
H	-2.185411	0.288930	1.210628
H	-2.835532	-1.329598	1.097505
O	-2.341347	-4.432002	-2.764065
H	-2.538554	-5.288471	-3.170864
H	-3.592731	-3.111266	-0.250556
S	-1.682073	-1.115867	3.118731
H	-0.616210	-0.324708	3.283937
C	1.608638	-0.307111	0.279823
O	2.356471	0.646748	0.309891
C	2.087439	-1.636998	-0.277799
H	3.048450	-1.858474	0.186218
H	1.411363	-2.455576	-0.053547
C	2.256179	-1.452694	-1.793275
H	3.208514	-0.950887	-1.984159
H	1.457793	-0.807480	-2.169537
C	2.216319	-2.765417	-2.577936
H	3.010465	-3.449998	-2.278514
N	2.435744	-2.423154	-4.036217
H	1.655351	-1.848599	-4.365441
H	3.301680	-1.894531	-4.150808
C	0.872788	-3.475685	-2.433254
O	0.560784	-4.059225	-1.435353
O	0.106646	-3.332225	-3.515670
H	-0.778082	-3.716535	-3.321878
H	2.472070	-3.252577	-4.629758

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	1.443316
N1	C7	1.362831
N1	H2	1.008196
C3	C5	1.517864
C3	H18	1.094803
C3	H4	1.088494
C5	O16	1.375037
C5	O6	1.189685
C7	C8	1.541080
C7	O9	1.218260
C8	C12	1.533861
C8	N10	1.444385
C8	H11	1.091239
N10	C21	1.367043
N10	H13	1.009867
C12	S19	1.804526
C12	H14	1.091857
C12	H15	1.088430
O16	H17	0.968460
S19	H20	1.337643
C21	C23	1.519471
C21	O22	1.212438
C23	C26	1.535939
C23	H24	1.089911
C23	H25	1.085098
C26	C29	1.529877
C26	H28	1.093295
C26	H27	1.093247
C29	C34	1.526594
C29	N31	1.513894
C29	H30	1.090400
N31	H32	1.023482
N31	H33	1.020989
N31	H38	1.020565
C34	O36	1.333859
C34	O35	1.197360
O36	H37	0.983866

Total SCF energy

	Value	Units
Total Energy	-1406.19850341	Eh
Nuclear Repulsion	1892.54934694	Eh
Electronic Energy	-3298.74785035	Eh
One Electron Energy	-5668.58995096	Eh
Two Electron Energy	2369.84210061	Eh
Potential Energy	-2806.79435148	Eh
Kinetic Energy	1400.59584807	Eh
Virial Ratio	2.00400019
Dispersion correction	-0.082503496	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20085	-4.90860	2.29225
y	1.57423	-3.02748	-1.45326
z	-6.41615	1.35138	-5.06477
μ [Debye]			14.60557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19850341	Eh
Final Single Point Energy	-1406.29062774
Nuclear Repulsion	1892.54934694	Eh
Zero point vibrational energy	0.31084151	Eh
Dispersion correction	-0.082503496	Eh


Total enthalpy	-1405.94945898	Eh
Final Gibbs free energy	-1406.01592404	Eh

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