/GSH GSH-H_cc_257_OptFreq

Title:	/GSH GSH-H_cc_257_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303250
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_257_OptFreq
N	-1.284623	-2.282846	1.644422
H	-1.292264	-3.171721	2.120583
C	-2.066997	-1.208843	2.210329
H	-2.132223	-1.356190	3.288716
C	-3.498347	-1.065607	1.705111
O	-4.208971	-0.159392	2.033403
C	-0.815188	-2.358010	0.375143
C	-0.887853	-1.069044	-0.472345
O	-0.327362	-3.374861	-0.077101
N	0.003487	-0.022522	0.035171
H	-1.889970	-0.653638	-0.370554
C	-0.667866	-1.406329	-1.953048
H	-0.375594	0.913946	0.036807
H	0.107377	-2.155625	-2.078371
H	-1.591108	-1.817402	-2.357308
O	-3.864634	-2.045369	0.858998
H	-4.790010	-1.890670	0.623502
H	-1.577594	-0.245264	2.071500
S	-0.235255	0.107730	-2.860890
H	-0.328705	-0.423967	-4.084600
C	1.357217	-0.021263	0.000329
O	1.973030	1.043834	0.017881
C	2.093916	-1.348875	-0.020674
H	2.001451	-1.766649	0.985793
H	1.601605	-2.073192	-0.668501
C	3.575042	-1.189286	-0.357074
H	4.103250	-2.110852	-0.113342
H	4.010397	-0.393140	0.247068
C	3.863701	-0.898994	-1.835490
H	4.934221	-0.741663	-1.967513
N	3.147331	0.332691	-2.303091
H	2.226153	0.077132	-2.709697
H	2.942721	0.942616	-1.487534
C	3.416515	-2.043449	-2.737577
O	2.503791	-1.947236	-3.514829
O	4.142422	-3.132799	-2.524899
H	3.820175	-3.847981	-3.092601
H	3.670724	0.834951	-3.016149

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	1.444245
N1	C7	1.355392
N1	H2	1.008408
C3	C5	1.524639
C3	H4	1.090360
C3	H18	1.089621
C5	O16	1.345365
C5	O6	1.197492
C7	C8	1.544328
C7	O9	1.215107
C8	C12	1.534483
C8	N10	1.465356
C8	H11	1.089570
N10	C21	1.354179
N10	H13	1.010286
C12	S19	1.817609
C12	H15	1.088477
C12	H14	1.085427
O16	H17	0.967322
S19	H20	1.337498
C21	C23	1.518460
C21	O22	1.230433
C23	C26	1.527209
C23	H24	1.093646
C23	H25	1.089351
C26	C29	1.534049
C26	H28	1.090124
C26	H27	1.089813
C29	C34	1.524308
C29	N31	1.499628
C29	H30	1.090044
N31	H32	1.038849
N31	H33	1.038753
N31	H38	1.017181
C34	O36	1.326219
C34	O35	1.202681
O36	H37	0.968305

Total SCF energy

	Value	Units
Total Energy	-1406.22886231	Eh
Nuclear Repulsion	1895.08563497	Eh
Electronic Energy	-3301.31449728	Eh
One Electron Energy	-5673.69123791	Eh
Two Electron Energy	2372.37674063	Eh
Potential Energy	-2806.88112413	Eh
Kinetic Energy	1400.65226182	Eh
Virial Ratio	2.00398143
Dispersion correction	-0.084473163	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.22523	-5.41238	2.81285
y	0.42291	-0.30864	0.11427
z	-0.67777	-0.73298	-1.41075
μ [Debye]			8.00379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22886231	Eh
Final Single Point Energy	-1406.31834292
Nuclear Repulsion	1895.08563497	Eh
Zero point vibrational energy	0.31103756	Eh
Dispersion correction	-0.084473163	Eh


Total enthalpy	-1405.9833408	Eh
Final Gibbs free energy	-1406.04883123	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License