/GSH GSH-H_ct_214_OptFreq

Title:	/GSH GSH-H_ct_214_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302924
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_ct_214_OptFreq
N	-1.192088	-3.489205	0.087851
H	-1.378052	-3.584632	-0.895507
C	-0.895276	-4.695593	0.829274
H	-1.117237	-4.549497	1.883312
C	0.568063	-5.072454	0.665008
O	1.134658	-4.984329	-0.409817
C	-0.683529	-2.314762	0.561164
C	-0.950344	-1.062323	-0.290749
O	-0.119873	-2.245320	1.632304
N	0.009369	-0.004135	-0.054561
H	-1.895534	-0.692418	0.121098
C	-1.221685	-1.292936	-1.784392
H	-0.368429	0.930848	-0.056635
H	-2.129743	-1.882985	-1.914766
H	-1.391894	-0.320109	-2.241729
O	1.137964	-5.492961	1.774897
H	2.092143	-5.587243	1.629408
H	-1.504720	-5.514996	0.445688
S	0.173209	-2.096301	-2.630321
H	-0.178464	-1.747578	-3.871741
C	1.372651	0.014658	-0.082911
O	1.970829	1.073372	-0.134688
C	2.155712	-1.282758	0.049868
H	2.341618	-1.409579	1.119291
H	1.593982	-2.153348	-0.275147
C	3.455903	-1.181014	-0.741572
H	3.873853	-0.180053	-0.619100
H	3.220493	-1.328528	-1.801255
C	4.488180	-2.227300	-0.310071
H	5.043997	-1.927373	0.576178
N	5.476174	-2.398195	-1.444694
H	5.001790	-2.889421	-2.208833
H	5.792588	-1.488610	-1.784577
C	3.818744	-3.572372	-0.054535
O	3.607882	-3.987812	1.050852
O	3.449500	-4.141300	-1.196451
H	2.680157	-4.742053	-0.997041
H	6.293343	-2.945743	-1.171840

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	1.446782
N1	C7	1.364542
N1	H2	1.005327
C3	C5	1.519990
C3	H18	1.090863
C3	H4	1.087017
C5	O16	1.316612
C5	O6	1.218214
C7	C8	1.538034
C7	O9	1.212382
C8	C12	1.535506
C8	N10	1.447963
C8	H11	1.095368
N10	C21	1.363706
N10	H13	1.008429
C12	S19	1.818439
C12	H14	1.090745
C12	H15	1.088357
O16	H17	0.969801
S19	H20	1.336565
C21	C23	1.521218
C21	O22	1.217117
C23	C26	1.525525
C23	H24	1.092845
C23	H25	1.085865
C26	C29	1.531830
C26	H28	1.095494
C26	H27	1.091606
C29	C34	1.524028
C29	N31	1.514169
C29	H30	1.088267
N31	H32	1.024818
N31	H33	1.021265
N31	H38	1.020795
C34	O36	1.328154
C34	O35	1.199556
O36	H37	0.996272

Total SCF energy

	Value	Units
Total Energy	-1406.21044961	Eh
Nuclear Repulsion	1967.10010575	Eh
Electronic Energy	-3373.31055536	Eh
One Electron Energy	-5818.59770828	Eh
Two Electron Energy	2445.28715292	Eh
Potential Energy	-2806.84674768	Eh
Kinetic Energy	1400.63629807	Eh
Virial Ratio	2.00397973
Dispersion correction	-0.084281185	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41618	-0.08066	3.33552
y	3.28876	-4.01099	-0.72223
z	-6.43849	3.80491	-2.63358
μ [Debye]			10.95719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21044961	Eh
Final Single Point Energy	-1406.302474
Nuclear Repulsion	1967.10010575	Eh
Zero point vibrational energy	0.31067078	Eh
Dispersion correction	-0.084281185	Eh


Total enthalpy	-1405.96708591	Eh
Final Gibbs free energy	-1406.03199251	Eh

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