/GSH GSH-H_tt_092_OptFreq

Title:	/GSH GSH-H_tt_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302387
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_092_OptFreq
N	0.077319	2.994162	1.355110
H	0.676283	3.196098	0.570080
C	0.556539	3.431718	2.656634
H	0.870373	4.472009	2.615462
C	1.731621	2.525137	2.929946
O	1.490134	1.445136	3.556113
C	-0.692289	1.867460	1.256216
C	-0.753857	1.234337	-0.142551
O	-1.276824	1.371867	2.194389
N	-0.001370	-0.019292	-0.127744
H	-0.301203	1.898852	-0.880382
C	-2.201829	0.954086	-0.523585
H	-0.518520	-0.882159	-0.125394
H	-2.236265	0.491411	-1.510901
H	-2.652960	0.272788	0.197932
O	2.844206	2.832671	2.410229
H	3.546223	2.048786	2.315100
H	-0.221623	3.280511	3.399895
S	-3.185570	2.463632	-0.631523
H	-3.383224	2.607054	0.683937
C	1.340871	-0.036764	0.011728
O	1.998316	0.985638	0.128133
C	1.998164	-1.417114	-0.004686
H	1.647626	-1.958366	0.880198
H	1.616363	-1.966728	-0.867477
C	3.530365	-1.342758	-0.094587
H	3.810576	-0.429482	-0.620398
H	3.905387	-2.181535	-0.687555
C	4.300612	-1.327848	1.229303
H	5.370924	-1.280803	1.039195
N	4.008611	-2.581910	2.024500
H	3.255227	-2.286081	2.676629
H	3.711991	-3.363191	1.443054
C	3.868189	-0.169857	2.140463
O	4.380488	0.937399	1.945815
O	2.983522	-0.482889	2.989251
H	2.190417	0.695783	3.447182
H	4.809613	-2.874571	2.581832

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	1.454329
N1	C7	1.368040
N1	H2	1.007873
C3	C5	1.509108
C3	H4	1.087379
C3	H18	1.086663
C5	O6	1.271536
C5	O16	1.265910
O6	H37	1.031403
C7	C8	1.536615
C7	O9	1.211389
C8	C12	1.523270
C8	N10	1.462204
C8	H11	1.091270
N10	C21	1.349581
N10	H13	1.005977
C12	S19	1.805028
C12	H14	1.090893
C12	H15	1.090079
O16	H17	1.056576
S19	H20	1.337936
C21	C23	1.528944
C21	O22	1.221102
C23	C26	1.536636
C23	H24	1.094920
C23	H25	1.091905
C26	C29	1.531727
C26	H28	1.093526
C26	H27	1.090444
C29	C34	1.535625
C29	N31	1.513365
C29	H30	1.088082
N31	H32	1.039411
N31	H38	1.018761
N31	H33	1.018068
C34	O36	1.265332
C34	O35	1.235457

Total SCF energy

	Value	Units
Total Energy	-1406.22655800	Eh
Nuclear Repulsion	1921.76408004	Eh
Electronic Energy	-3327.99063805	Eh
One Electron Energy	-5728.01300761	Eh
Two Electron Energy	2400.02236957	Eh
Potential Energy	-2806.84243642	Eh
Kinetic Energy	1400.61587841	Eh
Virial Ratio	2.00400587
Dispersion correction	-0.082862233	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.83498	-2.61137	3.22360
y	-13.09581	8.73069	-4.36512
z	-3.90487	4.04325	0.13838
μ [Debye]			13.79730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.226558	Eh
Final Single Point Energy	-1406.31419452
Nuclear Repulsion	1921.76408004	Eh
Zero point vibrational energy	0.30838988	Eh
Dispersion correction	-0.082862233	Eh


Total enthalpy	-1405.984296	Eh
Final Gibbs free energy	-1406.04762383	Eh

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