/GSH GSH-H_tt_298_OptFreq

Title:	/GSH GSH-H_tt_298_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302190
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_298_OptFreq
N	0.325506	2.464575	1.899652
H	0.957752	2.720142	1.161229
C	0.457483	3.027217	3.221501
H	1.270716	3.755719	3.219803
C	0.744116	2.021438	4.321747
O	0.399482	2.137741	5.454126
C	-0.713845	1.634900	1.625627
C	-0.797030	1.148775	0.167851
O	-1.498212	1.286871	2.485842
N	0.038858	-0.034264	0.013904
H	-0.406440	1.926858	-0.490855
C	-2.237944	0.826582	-0.239544
H	-0.452939	-0.916358	0.104096
H	-2.893960	1.632668	0.083046
H	-2.292872	0.765223	-1.326804
O	1.515424	0.948712	3.920087
H	1.585610	0.395377	4.711417
H	-0.454255	3.541420	3.525571
S	-2.871376	-0.759373	0.358877
H	-2.889869	-0.429833	1.655441
C	1.364068	0.005889	-0.085374
O	1.995186	1.075975	-0.118799
C	2.072458	-1.336236	-0.149456
H	1.536246	-2.064618	0.464090
H	2.001622	-1.689165	-1.181871
C	3.548107	-1.282044	0.246875
H	4.094748	-0.602615	-0.411591
H	3.974874	-2.275234	0.108070
C	3.800424	-0.876936	1.705023
H	3.124629	-1.416973	2.370809
N	3.606520	0.592815	1.914364
H	4.532392	0.999118	2.096864
H	3.157145	0.995343	1.056807
C	5.237909	-1.170422	2.130224
O	6.013035	-0.296024	2.417334
O	5.497667	-2.469149	2.130874
H	6.418771	-2.611522	2.394335
H	2.977505	0.791631	2.703361

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	1.442660
N1	C7	1.357829
N1	H2	1.005146
C3	C5	1.517989
C3	H4	1.091818
C3	H18	1.090014
C5	O16	1.380937
C5	O6	1.189362
C7	C8	1.538944
C7	O9	1.215041
C8	C12	1.531670
C8	N10	1.456705
C8	H11	1.091727
N10	C21	1.329530
N10	H13	1.013947
C12	S19	1.809585
C12	H15	1.090374
C12	H14	1.088208
O16	H17	0.968147
S19	H20	1.337915
C21	C23	1.518954
C21	O22	1.242784
C23	C26	1.528906
C23	H25	1.093370
C23	H24	1.092933
C26	C29	1.534266
C26	H27	1.092711
C26	H28	1.089873
C29	C34	1.527512
C29	N31	1.497194
C29	H30	1.091609
N31	H33	1.048509
N31	H38	1.028447
N31	H32	1.027437
C34	O36	1.324449
C34	O35	1.203256
O36	H37	0.968563

Total SCF energy

	Value	Units
Total Energy	-1406.24847312	Eh
Nuclear Repulsion	1858.09860547	Eh
Electronic Energy	-3264.34707859	Eh
One Electron Energy	-5599.33208151	Eh
Two Electron Energy	2334.98500292	Eh
Potential Energy	-2806.89855926	Eh
Kinetic Energy	1400.65008613	Eh
Virial Ratio	2.00399699
Dispersion correction	-0.079750931	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.31957	-1.31014	3.00943
y	-1.04718	0.17285	-0.87432
z	-6.58857	5.56964	-1.01893
μ [Debye]			8.37611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24847312	Eh
Final Single Point Energy	-1406.33411081
Nuclear Repulsion	1858.09860547	Eh
Zero point vibrational energy	0.31078889	Eh
Dispersion correction	-0.079750931	Eh


Total enthalpy	-1405.99936763	Eh
Final Gibbs free energy	-1406.06465459	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License