/GSH GSH-H_tt_244_OptFreq

Title:	/GSH GSH-H_tt_244_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302240
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_244_OptFreq
N	-0.235978	1.104341	2.614611
H	-0.383396	0.112055	2.520346
C	0.112193	1.631003	3.925565
H	-0.423331	2.565515	4.101922
C	1.616355	1.868862	3.970361
O	2.373292	1.180066	4.635117
C	-0.305014	1.913222	1.534658
C	-0.686228	1.256607	0.201227
O	-0.067167	3.112913	1.614823
N	0.010763	-0.003796	0.023379
H	-0.351805	1.963133	-0.558131
C	-2.200689	1.075748	0.072031
H	-0.498840	-0.852799	0.214514
H	-2.688398	2.020514	0.308096
H	-2.446875	0.823562	-0.957121
O	2.089638	2.791296	3.159234
H	1.360697	3.180696	2.612552
H	-0.152360	0.903652	4.687577
S	-2.873573	-0.215828	1.165153
H	-3.287029	-1.052176	0.208591
C	1.365549	-0.006122	0.007936
O	2.005563	1.033831	-0.020590
C	2.069364	-1.351728	0.120702
H	1.403346	-2.109499	0.534831
H	2.360427	-1.678630	-0.879424
C	3.332460	-1.182746	0.977166
H	4.016791	-0.518103	0.446651
H	3.828495	-2.144549	1.124337
C	2.988163	-0.525807	2.317893
H	2.355872	0.332156	2.119648
N	4.181961	0.034523	3.028395
H	4.785702	-0.697002	3.402536
H	4.718106	0.632676	2.400277
C	2.231120	-1.465480	3.237066
O	1.050567	-1.656865	3.141281
O	3.040284	-2.079079	4.106565
H	2.520361	-2.674201	4.665739
H	3.805393	0.617985	3.814848

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	1.455059
N1	C7	1.351056
N1	H2	1.007596
C3	C5	1.523511
C3	H4	1.091421
C3	H18	1.086135
C5	O16	1.316362
C5	O6	1.220366
C7	C8	1.534440
C7	O9	1.225666
C8	C12	1.530684
C8	N10	1.451221
C8	H11	1.089790
N10	C21	1.354876
N10	H13	1.008481
C12	S19	1.820950
C12	H14	1.089114
C12	H15	1.087823
O16	H17	0.990883
S19	H20	1.336202
C21	C23	1.522737
C21	O22	1.221447
C23	C26	1.535414
C23	H25	1.091712
C23	H24	1.090550
C26	C29	1.532207
C26	H28	1.092142
C26	H27	1.091561
C29	C34	1.516898
C29	N31	1.497977
C29	H30	1.084063
N31	H38	1.049161
N31	H33	1.019691
N31	H32	1.019614
C34	O36	1.336891
C34	O35	1.199795
O36	H37	0.968073

Total SCF energy

	Value	Units
Total Energy	-1406.24138350	Eh
Nuclear Repulsion	1991.14216516	Eh
Electronic Energy	-3397.38354865	Eh
One Electron Energy	-5865.40855472	Eh
Two Electron Energy	2468.02500607	Eh
Potential Energy	-2806.90805609	Eh
Kinetic Energy	1400.66667259	Eh
Virial Ratio	2.00398004
Dispersion correction	-0.087036525	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.55940	-2.39123	2.16817
y	-5.13971	2.83976	-2.29995
z	-4.47680	4.86628	0.38948
μ [Debye]			8.09491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2413835	Eh
Final Single Point Energy	-1406.33463417
Nuclear Repulsion	1991.14216516	Eh
Zero point vibrational energy	0.31161196	Eh
Dispersion correction	-0.087036525	Eh


Total enthalpy	-1405.99958473	Eh
Final Gibbs free energy	-1406.06375417	Eh

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