/GSH GSH-H_tt_087_OptFreq

Title:	/GSH GSH-H_tt_087_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302392
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_tt_087_OptFreq
N	-0.370311	2.988834	-1.841085
H	-0.147847	3.619952	-1.085675
C	-0.210211	3.423408	-3.207800
H	-0.982858	2.981856	-3.835428
C	1.144086	3.061857	-3.791004
O	2.169300	3.034467	-3.147218
C	-0.345786	1.655140	-1.600903
C	-0.712587	1.174110	-0.182665
O	-0.178036	0.832166	-2.476981
N	0.097857	0.008658	0.164572
H	-1.718025	0.770694	-0.330400
C	-0.874392	2.204195	0.937134
H	-0.360167	-0.885821	0.160844
H	-1.712516	2.845212	0.664812
H	-1.146035	1.668187	1.845901
O	1.079514	2.839308	-5.095817
H	1.963876	2.635173	-5.427906
H	-0.310942	4.509083	-3.253546
S	0.565366	3.270202	1.270371
H	-0.127440	4.155413	1.997924
C	1.431282	0.021497	0.164549
O	2.068350	1.073866	0.021719
C	2.157659	-1.285699	0.410202
H	2.641382	-1.179556	1.386711
H	1.454617	-2.112390	0.512580
C	3.191948	-1.673738	-0.665418
H	2.678269	-2.014908	-1.564397
H	3.760495	-2.521356	-0.279013
C	4.163806	-0.588168	-1.138604
H	5.073506	-1.055737	-1.520634
N	4.555363	0.347809	-0.033898
H	3.636924	0.827241	0.224301
H	4.971702	-0.132703	0.759252
C	3.582843	0.261782	-2.279348
O	2.807649	-0.180023	-3.074767
O	4.088976	1.491149	-2.261688
H	3.516484	2.088653	-2.801947
H	5.194539	1.059326	-0.384880

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	1.443051
N1	C7	1.355370
N1	H2	1.009180
C3	C5	1.518212
C3	H18	1.091297
C3	H4	1.088976
C5	O16	1.325230
C5	O6	1.210898
C7	C8	1.541860
C7	O9	1.213647
C8	C12	1.530100
C8	N10	1.461394
C8	H11	1.093378
N10	C21	1.333487
N10	H13	1.004934
C12	S19	1.822175
C12	H14	1.089731
C12	H15	1.089473
O16	H17	0.966463
S19	H20	1.338997
C21	C23	1.515497
C21	O22	1.238441
C23	C26	1.541845
C23	H24	1.094908
C23	H25	1.090031
C26	C29	1.531951
C26	H28	1.091334
C26	H27	1.090150
C29	C34	1.536629
C29	N31	1.499915
C29	H30	1.091843
N31	H32	1.067732
N31	H38	1.018818
N31	H33	1.016522
C34	O36	1.329596
C34	O35	1.195328
O36	H37	0.988250

Total SCF energy

	Value	Units
Total Energy	-1406.23547788	Eh
Nuclear Repulsion	1993.34475716	Eh
Electronic Energy	-3399.58023504	Eh
One Electron Energy	-5871.02500824	Eh
Two Electron Energy	2471.44477320	Eh
Potential Energy	-2806.88900844	Eh
Kinetic Energy	1400.65353056	Eh
Virial Ratio	2.00398524
Dispersion correction	-0.082963419	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41019	0.27629	1.68647
y	-6.51041	5.24179	-1.26862
z	8.99610	-6.68839	2.30771
μ [Debye]			7.94860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23547788	Eh
Final Single Point Energy	-1406.33093475
Nuclear Repulsion	1993.34475716	Eh
Zero point vibrational energy	0.31110687	Eh
Dispersion correction	-0.082963419	Eh


Total enthalpy	-1405.99227907	Eh
Final Gibbs free energy	-1406.05573668	Eh

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