/GSH GSH-H_cc_127_OptFreq

Title:	/GSH GSH-H_cc_127_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303378
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_127_OptFreq
N	-1.455249	-1.946602	2.791109
H	-1.133425	-2.111693	3.733395
C	-2.720873	-2.539266	2.424821
H	-3.427983	-2.410891	3.244771
C	-2.596580	-4.022083	2.105438
O	-1.555436	-4.601978	1.951778
C	-0.544185	-1.338508	2.020914
C	-0.866231	-1.095728	0.529751
O	0.521545	-0.957545	2.511389
N	-0.024986	-0.039835	0.001551
H	-1.879872	-0.691537	0.492074
C	-0.831052	-2.398038	-0.308160
H	-0.420355	0.888697	0.016743
H	-0.089992	-2.287595	-1.093393
H	-0.576818	-3.258480	0.307692
O	-3.803472	-4.582529	2.019355
H	-3.694022	-5.517560	1.798812
H	-3.155961	-2.052798	1.552963
S	-2.458008	-2.654822	-1.069594
H	-2.229799	-3.888590	-1.532365
C	1.334757	-0.006680	-0.009631
O	1.918876	1.071821	-0.031688
C	2.122603	-1.307461	-0.058451
H	1.625523	-2.104687	0.490406
H	2.149164	-1.608982	-1.109257
C	3.560498	-1.132499	0.424221
H	4.027619	-0.298043	-0.101681
H	4.137551	-2.025564	0.187704
C	3.694763	-0.922347	1.931447
H	3.258451	-1.766948	2.470641
N	2.945846	0.295303	2.390137
H	2.921447	0.996856	1.637444
H	1.960392	0.019131	2.558713
C	5.164164	-0.857746	2.337783
O	5.986349	-1.611528	1.916265
O	5.401365	0.114740	3.239610
H	6.338033	0.090085	3.481643
H	3.363781	0.686058	3.232762

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	1.444722
N1	C7	1.339036
N1	H2	1.009321
C3	C5	1.521907
C3	H4	1.090322
C3	H18	1.089077
C5	O16	1.333454
C5	O6	1.201612
C7	C8	1.544740
C7	O9	1.233482
C8	C12	1.548982
C8	N10	1.449689
C8	H11	1.091906
N10	C21	1.360193
N10	H13	1.009316
C12	S19	1.814581
C12	H15	1.088241
C12	H14	1.085338
O16	H17	0.966903
S19	H20	1.337318
C21	C23	1.521550
C21	O22	1.226722
C23	C26	1.526803
C23	H25	1.093533
C23	H24	1.088073
C26	C29	1.527718
C26	H27	1.091372
C26	H28	1.089264
C29	C34	1.525917
C29	N31	1.501314
C29	H30	1.092909
N31	H33	1.037212
N31	H32	1.029232
N31	H38	1.018517
C34	O36	1.347325
C34	O35	1.192415
O36	H37	0.967747

Total SCF energy

	Value	Units
Total Energy	-1406.23790693	Eh
Nuclear Repulsion	1841.94014924	Eh
Electronic Energy	-3248.17805617	Eh
One Electron Energy	-5567.61852036	Eh
Two Electron Energy	2319.44046419	Eh
Potential Energy	-2806.90275931	Eh
Kinetic Energy	1400.66485238	Eh
Virial Ratio	2.00397886
Dispersion correction	-0.082526565	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.08794	-1.74898	0.33895
y	1.38497	-0.62977	0.75520
z	-0.76193	2.43125	1.66931
μ [Debye]			4.73609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23790693	Eh
Final Single Point Energy	-1406.32509586
Nuclear Repulsion	1841.94014924	Eh
Zero point vibrational energy	0.31156713	Eh
Dispersion correction	-0.082526565	Eh


Total enthalpy	-1405.98967132	Eh
Final Gibbs free energy	-1406.05529954	Eh

Report data

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