/GSH GSH-H_tc_350_OptFreq

Title:	/GSH GSH-H_tc_350_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302504
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_tc_350_OptFreq
N	-1.528697	2.265711	-2.553869
H	-1.367731	2.383685	-3.541814
C	-2.752678	2.797357	-2.007267
H	-2.583562	3.305921	-1.056410
C	-3.821872	1.731912	-1.794980
O	-3.612179	0.548809	-1.766444
C	-0.606672	1.515643	-1.937204
C	-0.774601	1.251065	-0.429675
O	0.328151	1.032251	-2.577405
N	-0.019381	0.063004	-0.069056
H	-1.815408	0.972139	-0.275071
C	-0.472907	2.482040	0.462748
H	-0.512050	-0.808232	-0.172350
H	-1.415141	2.931723	0.775203
H	0.021591	2.141964	1.368757
O	-5.016482	2.297153	-1.607893
H	-5.666544	1.599231	-1.446936
H	-3.139757	3.556304	-2.685410
S	0.469425	3.837540	-0.266357
H	1.664010	3.249217	-0.170718
C	1.326706	-0.003970	-0.014919
O	2.049838	0.986283	0.057832
C	1.918429	-1.393889	-0.140006
H	2.832305	-1.428976	0.454169
H	1.232527	-2.147163	0.251270
C	2.217257	-1.725201	-1.612941
H	1.312954	-1.619201	-2.218732
H	2.525532	-2.768062	-1.677083
C	3.341312	-0.897271	-2.239805
H	4.230110	-0.941693	-1.604526
N	2.986190	0.542733	-2.410955
H	1.964768	0.677604	-2.592526
H	3.147474	1.049692	-1.535133
C	3.762117	-1.388034	-3.624102
O	3.910945	-0.639883	-4.553437
O	3.972452	-2.698466	-3.649173
H	4.275201	-2.949506	-4.533893
H	3.515412	0.922674	-3.199154

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	1.442065
N1	C7	1.339032
N1	H2	1.007900
C3	C5	1.524275
C3	H4	1.091497
C3	H18	1.088902
C5	O16	1.334763
C5	O6	1.201881
C7	C8	1.539755
C7	O9	1.231836
C8	C12	1.550077
C8	N10	1.453235
C8	H11	1.088568
N10	C21	1.348839
N10	H13	1.006203
C12	S19	1.804706
C12	H14	1.089793
C12	H15	1.086753
O16	H17	0.967255
S19	H20	1.335030
C21	C23	1.515803
C21	O22	1.228338
C23	C26	1.539027
C23	H25	1.091320
C23	H24	1.090617
C26	C29	1.530335
C26	H27	1.093610
C26	H28	1.089361
C29	C34	1.527810
C29	N31	1.492989
C29	H30	1.093396
N31	H32	1.046165
N31	H33	1.024736
N31	H38	1.022589
C34	O36	1.327442
C34	O35	1.202307
O36	H37	0.968198

Total SCF energy

	Value	Units
Total Energy	-1406.24834645	Eh
Nuclear Repulsion	1864.41362494	Eh
Electronic Energy	-3270.66197138	Eh
One Electron Energy	-5613.13375599	Eh
Two Electron Energy	2342.47178461	Eh
Potential Energy	-2806.93006781	Eh
Kinetic Energy	1400.68172136	Eh
Virial Ratio	2.00397423
Dispersion correction	-0.082015957	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.93409	-2.32853	0.60556
y	-4.34572	2.82398	-1.52174
z	4.28075	-4.58902	-0.30827
μ [Debye]			4.23607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24834645	Eh
Final Single Point Energy	-1406.33581333
Nuclear Repulsion	1864.41362494	Eh
Zero point vibrational energy	0.31136948	Eh
Dispersion correction	-0.082015957	Eh


Total enthalpy	-1406.0002318	Eh
Final Gibbs free energy	-1406.06562963	Eh

Report data

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