/GSH GSH-H_tc_034_OptFreq

Title:	/GSH GSH-H_tc_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302807
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_tc_034_OptFreq
N	-1.188358	1.943081	2.168993
H	-1.862373	2.099698	2.902757
C	0.200174	2.160017	2.469727
H	0.803997	2.201222	1.567055
C	0.819083	1.121267	3.388794
O	2.004086	0.855616	3.408512
C	-1.749185	1.490868	1.010262
C	-0.819622	1.184887	-0.180719
O	-2.950376	1.357278	0.915154
N	0.012324	0.016085	0.087788
H	-0.149052	2.030083	-0.340939
C	-1.636049	0.954186	-1.457122
H	-0.478604	-0.863507	-0.019510
H	-2.370758	1.747129	-1.573519
H	-0.961612	0.983666	-2.313705
O	-0.057890	0.559242	4.209931
H	0.408546	-0.037669	4.811501
H	0.327862	3.121764	2.978340
S	-2.455734	-0.657090	-1.539575
H	-3.390816	-0.391600	-0.620893
C	1.347826	0.020788	0.058209
O	2.001312	1.074490	0.015141
C	2.034866	-1.331329	0.088859
H	1.291137	-2.127959	0.053673
H	2.618550	-1.405595	-0.832840
C	2.930858	-1.571599	1.314853
H	3.178760	-2.632628	1.340353
H	2.384344	-1.353852	2.233560
C	4.268153	-0.827118	1.362919
H	4.828418	-1.185692	2.229782
N	4.099161	0.644810	1.506797
H	4.988965	1.121636	1.369139
H	3.405730	0.967115	0.773664
C	5.156844	-1.037964	0.141724
O	5.723611	-0.135432	-0.411046
O	5.238079	-2.323279	-0.193651
H	5.851023	-2.412689	-0.937896
H	3.664861	0.880024	2.405570

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	1.437193
N1	C7	1.364434
N1	H2	1.008581
C3	C5	1.518794
C3	H18	1.095422
C3	H4	1.086792
C5	O16	1.326356
C5	O6	1.214575
C7	C8	1.541476
C7	O9	1.212333
C8	C12	1.532638
C8	N10	1.459564
C8	H11	1.090730
N10	C21	1.335838
N10	H13	1.013018
C12	S19	1.809666
C12	H15	1.090628
C12	H14	1.087246
O16	H17	0.967343
S19	H20	1.337475
C21	C23	1.516965
C21	O22	1.240640
C23	C26	1.537398
C23	H25	1.093495
C23	H24	1.090408
C26	C29	1.531313
C26	H28	1.090923
C26	H27	1.089903
C29	C34	1.524974
C29	N31	1.488567
C29	H30	1.092668
N31	H33	1.059345
N31	H38	1.025541
N31	H32	1.018854
C34	O36	1.330831
C34	O35	1.200560
O36	H37	0.968295

Total SCF energy

	Value	Units
Total Energy	-1406.25392216	Eh
Nuclear Repulsion	1867.16744174	Eh
Electronic Energy	-3273.42136390	Eh
One Electron Energy	-5617.82111080	Eh
Two Electron Energy	2344.39974690	Eh
Potential Energy	-2806.92032514	Eh
Kinetic Energy	1400.66640297	Eh
Virial Ratio	2.00398919
Dispersion correction	-0.081408992	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.18237	-2.14283	3.03954
y	-1.02582	0.37488	-0.65094
z	1.73501	-0.06179	1.67322
μ [Debye]			8.97302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25392216	Eh
Final Single Point Energy	-1406.34046241
Nuclear Repulsion	1867.16744174	Eh
Zero point vibrational energy	0.31163562	Eh
Dispersion correction	-0.081408992	Eh


Total enthalpy	-1406.005142	Eh
Final Gibbs free energy	-1406.07017766	Eh

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