/GSH GSH-H_ct_300_OptFreq

Title:	/GSH GSH-H_ct_300_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302843
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_300_OptFreq
N	-1.719806	-1.321705	-2.494687
H	-2.380160	-0.579496	-2.322601
C	-1.396392	-1.700156	-3.861716
H	-1.422098	-2.780215	-3.987220
C	0.009867	-1.221355	-4.202453
O	0.885021	-1.919782	-4.664251
C	-0.859602	-1.716342	-1.534988
C	-0.921031	-1.098147	-0.125088
O	0.026064	-2.522328	-1.779703
N	0.009766	0.029550	-0.042026
H	-0.572512	-1.893652	0.535002
C	-2.300540	-0.669277	0.374704
H	-0.395945	0.955968	-0.083697
H	-3.003185	-1.484267	0.206499
H	-2.237659	-0.473149	1.444112
O	0.178693	0.060612	-3.893110
H	1.115787	0.295530	-4.021070
H	-2.114512	-1.234137	-4.536031
S	-2.882354	0.841615	-0.462338
H	-3.997908	0.996518	0.256684
C	1.352632	0.024472	-0.000239
O	1.951786	1.112144	0.006337
C	2.082107	-1.297898	0.055698
H	1.880176	-1.733187	1.039889
H	1.635532	-1.980949	-0.664462
C	3.601074	-1.238594	-0.138776
H	3.956476	-2.268207	-0.174470
H	4.087150	-0.775111	0.723931
C	4.124405	-0.530737	-1.401224
H	5.116112	-0.913874	-1.647885
N	4.236745	0.940893	-1.157879
H	3.359251	1.196656	-0.591830
H	5.081986	1.181187	-0.648196
C	3.244844	-0.686038	-2.641492
O	2.866788	0.293621	-3.253589
O	2.979429	-1.930325	-2.924723
H	2.332442	-1.991834	-3.675555
H	4.198429	1.442102	-2.047524

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	1.454851
N1	C7	1.347854
N1	H2	1.008244
C3	C5	1.524112
C3	H18	1.089757
C3	H4	1.087630
C5	O16	1.329524
C5	O6	1.211178
C7	C8	1.540700
C7	O9	1.222253
C8	C12	1.528649
C8	N10	1.464576
C8	H11	1.090877
N10	C21	1.343526
N10	H13	1.012219
C12	S19	1.822619
C12	H14	1.089133
C12	H15	1.089061
O16	H17	0.974528
S19	H20	1.336207
C21	C23	1.511266
C21	O22	1.241797
C23	C26	1.532514
C23	H24	1.094936
C23	H25	1.088402
C26	C29	1.539062
C26	H28	1.093321
C26	H27	1.089811
C29	C34	1.528401
C29	N31	1.495838
C29	H30	1.091384
N31	H32	1.075092
N31	H38	1.021835
N31	H33	1.015850
C34	O36	1.303424
C34	O35	1.215451
O36	H37	0.993038

Total SCF energy

	Value	Units
Total Energy	-1406.24815235	Eh
Nuclear Repulsion	1972.25282283	Eh
Electronic Energy	-3378.50097518	Eh
One Electron Energy	-5828.37335531	Eh
Two Electron Energy	2449.87238012	Eh
Potential Energy	-2806.89812784	Eh
Kinetic Energy	1400.64997549	Eh
Virial Ratio	2.00399684
Dispersion correction	-0.084832258	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.32441	-2.59794	1.72646
y	-0.92552	1.90854	0.98302
z	9.02207	-7.11215	1.90991
μ [Debye]			7.00484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24815235	Eh
Final Single Point Energy	-1406.33979279
Nuclear Repulsion	1972.25282283	Eh
Zero point vibrational energy	0.31112086	Eh
Dispersion correction	-0.084832258	Eh


Total enthalpy	-1406.0058766	Eh
Final Gibbs free energy	-1406.0692267	Eh

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