/GSH GSH-H_cc_095_OptFreq

Title:	/GSH GSH-H_cc_095_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303410
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_095_OptFreq
N	-0.887582	-3.513140	0.374871
H	-0.752318	-4.373340	-0.132146
C	-1.220078	-3.592968	1.781654
H	-2.026557	-2.915043	2.055920
C	-0.033231	-3.285186	2.683448
O	-0.042222	-2.407944	3.522557
C	-0.641574	-2.389424	-0.366834
C	-0.870450	-1.040950	0.326452
O	-0.307425	-2.460440	-1.528270
N	0.049640	-0.015471	-0.121554
H	-0.806621	-1.143475	1.412760
C	-2.307053	-0.625205	-0.034677
H	-0.332114	0.920821	-0.090695
H	-2.402446	-0.573599	-1.117798
H	-3.000101	-1.386415	0.323837
O	1.027412	-4.043055	2.429371
H	1.757514	-3.782567	3.015551
H	-1.554882	-4.609057	1.994305
S	-2.797833	0.957207	0.700544
H	-2.774675	1.682348	-0.422078
C	1.404309	-0.030809	-0.105876
O	2.058091	0.999270	-0.173301
C	2.118674	-1.372473	-0.055974
H	1.636473	-2.068666	0.631627
H	2.034881	-1.829422	-1.043115
C	3.590569	-1.198786	0.300817
H	4.078567	-0.585901	-0.458777
H	4.061291	-2.186983	0.320360
C	3.804781	-0.524959	1.663135
H	3.599309	0.541592	1.611469
N	5.237533	-0.746084	2.078593
H	5.297083	-1.701064	2.456438
H	5.871419	-0.649806	1.284869
C	2.963672	-1.231964	2.716006
O	3.346204	-2.280228	3.196792
O	1.827167	-0.632722	2.944014
H	1.214310	-1.220522	3.453765
H	5.532490	-0.097266	2.809061

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	1.447745
N1	C7	1.368716
N1	H2	1.007624
C3	C5	1.522028
C3	H18	1.090757
C3	H4	1.088675
C5	O16	1.328113
C5	O6	1.213976
C7	C8	1.533431
C7	O9	1.210633
C8	C12	1.538534
C8	N10	1.448752
C8	H11	1.093001
N10	C21	1.354847
N10	H13	1.011598
C12	S19	1.812579
C12	H15	1.090086
C12	H14	1.088538
O16	H17	0.971859
S19	H20	1.336655
C21	C23	1.520812
C21	O22	1.221900
C23	C26	1.524448
C23	H25	1.090995
C23	H24	1.090870
C26	C29	1.534875
C26	H28	1.094758
C26	H27	1.091216
C29	C34	1.521794
C29	N31	1.508072
C29	H30	1.087391
N31	H32	1.028737
N31	H38	1.020563
N31	H33	1.020333
C34	O36	1.304884
C34	O35	1.215049
O36	H37	0.990429

Total SCF energy

	Value	Units
Total Energy	-1406.21506541	Eh
Nuclear Repulsion	1938.25981393	Eh
Electronic Energy	-3344.47487934	Eh
One Electron Energy	-5760.30081576	Eh
Two Electron Energy	2415.82593642	Eh
Potential Energy	-2806.83667195	Eh
Kinetic Energy	1400.62160653	Eh
Virial Ratio	2.00399355
Dispersion correction	-0.083792878	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.90316	-3.32933	4.57384
y	-1.90291	1.14001	-0.76290
z	-1.93772	3.51980	1.58208
μ [Debye]			12.45351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21506541	Eh
Final Single Point Energy	-1406.30566902
Nuclear Repulsion	1938.25981393	Eh
Zero point vibrational energy	0.31107118	Eh
Dispersion correction	-0.083792878	Eh


Total enthalpy	-1405.96971759	Eh
Final Gibbs free energy	-1406.03465395	Eh

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