/GSH GSH-H_ct_164_OptFreq

Title:	/GSH GSH-H_ct_164_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302970
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_164_OptFreq
N	-1.056594	-2.544681	-2.469338
H	-1.841937	-2.948068	-1.981625
C	-0.576558	-3.134223	-3.697525
H	-1.340757	-3.804185	-4.092997
C	0.702225	-3.944484	-3.550456
O	1.389147	-4.265558	-4.476288
C	-0.349130	-1.567341	-1.881760
C	-0.812040	-1.128979	-0.472145
O	0.642106	-1.070590	-2.392765
N	0.018796	-0.023990	-0.023593
H	-0.679250	-1.979913	0.200252
C	-2.280266	-0.682026	-0.398195
H	-0.373528	0.902961	-0.114785
H	-2.432083	-0.116621	0.520899
H	-2.517950	-0.022447	-1.235151
O	0.967701	-4.307333	-2.273413
H	1.740147	-4.886427	-2.316716
H	-0.380691	-2.368568	-4.446655
S	-3.495050	-2.018662	-0.462242
H	-3.252139	-2.513097	0.757900
C	1.358982	-0.015717	0.016530
O	1.956648	1.071922	0.072369
C	2.126135	-1.318193	0.105408
H	2.465835	-1.403412	1.143319
H	1.479599	-2.170192	-0.084170
C	3.316857	-1.397773	-0.862706
H	3.019784	-1.016405	-1.841947
H	3.568804	-2.449298	-1.000270
C	4.604298	-0.707986	-0.394853
H	4.869593	-1.041234	0.609415
N	4.456143	0.774849	-0.376519
H	4.704599	1.130703	-1.303898
H	3.419733	1.015386	-0.135354
C	5.750424	-1.020664	-1.351817
O	6.205200	-0.199685	-2.102534
O	6.140877	-2.286796	-1.258606
H	6.846715	-2.446337	-1.902075
H	5.092661	1.211019	0.286013

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	1.444451
N1	C7	1.341994
N1	H2	1.008637
C3	C5	1.520999
C3	H4	1.090526
C3	H18	1.088939
C5	O16	1.353874
C5	O6	1.196710
C7	C8	1.547082
C7	O9	1.220834
C8	C12	1.536530
C8	N10	1.453440
C8	H11	1.092630
N10	C21	1.340812
N10	H13	1.010679
C12	S19	1.807318
C12	H15	1.091803
C12	H14	1.089709
O16	H17	0.966384
S19	H20	1.338738
C21	C23	1.514222
C21	O22	1.242289
C23	C26	1.536684
C23	H24	1.095408
C23	H25	1.086209
C26	C29	1.533687
C26	H27	1.092065
C26	H28	1.090003
C29	C34	1.525501
C29	N31	1.490331
C29	H30	1.090867
N31	H33	1.090947
N31	H32	1.023911
N31	H38	1.017029
C34	O36	1.328244
C34	O35	1.201833
O36	H37	0.968356

Total SCF energy

	Value	Units
Total Energy	-1406.24850340	Eh
Nuclear Repulsion	1828.66651369	Eh
Electronic Energy	-3234.91501709	Eh
One Electron Energy	-5541.75434729	Eh
Two Electron Energy	2306.83933020	Eh
Potential Energy	-2806.89955152	Eh
Kinetic Energy	1400.65104812	Eh
Virial Ratio	2.00399632
Dispersion correction	-0.078911579	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.05948	0.50501	1.56449
y	2.43411	-1.71365	0.72046
z	7.08321	-4.48807	2.59514
μ [Debye]			7.91698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2485034	Eh
Final Single Point Energy	-1406.33234513
Nuclear Repulsion	1828.66651369	Eh
Zero point vibrational energy	0.30989699	Eh
Dispersion correction	-0.078911579	Eh


Total enthalpy	-1405.99901497	Eh
Final Gibbs free energy	-1406.06498416	Eh

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