/GSH GSH-H_ct_069_OptFreq

Title:	/GSH GSH-H_ct_069_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303064
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_069_OptFreq
N	-3.003535	-1.783660	-0.676234
H	-2.661570	-2.730591	-0.603395
C	-4.302282	-1.630783	-1.294184
H	-5.007732	-1.132874	-0.625319
C	-4.819227	-3.010046	-1.637331
O	-4.209374	-4.025693	-1.420057
C	-2.279904	-0.724859	-0.286530
C	-0.945149	-1.039694	0.413635
O	-2.632893	0.433851	-0.406705
N	-0.041430	0.039582	0.075504
H	-0.547776	-1.994159	0.069492
C	-1.237571	-1.074401	1.922449
H	-0.485412	0.948737	0.006759
H	-1.665651	-0.116071	2.214532
H	-1.953265	-1.867419	2.136589
O	-6.022961	-2.955527	-2.205659
H	-6.306256	-3.857963	-2.406907
H	-4.243515	-1.027976	-2.203318
S	0.268807	-1.382181	2.897330
H	-0.273544	-1.185929	4.103495
C	1.295662	0.021530	0.029771
O	1.939307	1.076669	-0.005347
C	2.017898	-1.319391	-0.015390
H	1.550756	-2.056828	0.636938
H	1.901232	-1.694803	-1.036354
C	3.508305	-1.196587	0.293002
H	3.955091	-0.424324	-0.335337
H	4.009320	-2.134657	0.057148
C	3.823132	-0.902205	1.760975
H	3.421542	-1.694239	2.397368
N	3.193443	0.387650	2.216704
H	2.929995	0.950364	1.371912
H	2.310139	0.193808	2.701446
C	5.333354	-0.890038	1.988556
O	6.055113	-1.736086	1.559989
O	5.730184	0.156290	2.738260
H	6.688017	0.102782	2.866780
H	3.822912	0.903564	2.830954

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	1.446367
N1	C7	1.340362
N1	H2	1.009418
C3	C5	1.512398
C3	H18	1.092408
C3	H4	1.092224
C5	O16	1.332270
C5	O6	1.204437
C7	C8	1.539780
C7	O9	1.217231
C8	C12	1.537282
C8	N10	1.447715
C8	H11	1.089653
N10	C21	1.337996
N10	H13	1.014105
C12	S19	1.820521
C12	H14	1.089478
C12	H15	1.089473
O16	H17	0.967030
S19	H20	1.336972
C21	C23	1.523724
C21	O22	1.236459
C23	C26	1.526925
C23	H25	1.094035
C23	H24	1.089755
C26	C29	1.529942
C26	H27	1.091246
C26	H28	1.089320
C29	C34	1.527322
C29	N31	1.505963
C29	H30	1.092515
N31	H32	1.048678
N31	H33	1.026048
N31	H38	1.019658
C34	O36	1.346972
C34	O35	1.191807
O36	H37	0.967897

Total SCF energy

	Value	Units
Total Energy	-1406.24172264	Eh
Nuclear Repulsion	1758.22414186	Eh
Electronic Energy	-3164.46586450	Eh
One Electron Energy	-5400.25662430	Eh
Two Electron Energy	2235.79075980	Eh
Potential Energy	-2806.88851089	Eh
Kinetic Energy	1400.64678825	Eh
Virial Ratio	2.00399454
Dispersion correction	-0.078707241	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64982	-1.85126	1.79855
y	0.78152	-0.59249	0.18903
z	3.76514	-1.59692	2.16823
μ [Debye]			7.17658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24172264	Eh
Final Single Point Energy	-1406.32552823
Nuclear Repulsion	1758.22414186	Eh
Zero point vibrational energy	0.31003542	Eh
Dispersion correction	-0.078707241	Eh


Total enthalpy	-1405.99123476	Eh
Final Gibbs free energy	-1406.05775772	Eh

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