/GSH GSH-H_tt_284_OptFreq

Title:	/GSH GSH-H_tt_284_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302204
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_284_OptFreq
N	0.228935	3.042813	1.693005
H	0.197163	3.553046	0.825612
C	1.186842	3.510447	2.683759
H	1.162917	4.598387	2.725973
C	2.568857	3.034272	2.263120
O	3.188905	2.164643	2.853835
C	-0.028218	1.706953	1.635427
C	-0.688909	1.190834	0.345944
O	0.257161	0.946260	2.541028
N	-0.002612	-0.031903	-0.030225
H	-0.565879	1.931694	-0.446826
C	-2.188041	0.933595	0.540459
H	-0.465826	-0.882177	0.261562
H	-2.653401	1.819703	0.970988
H	-2.648317	0.761381	-0.433215
O	2.988004	3.622402	1.162141
H	3.762808	3.153394	0.802607
H	0.946292	3.088604	3.654932
S	-2.598425	-0.533442	1.515862
H	-1.950154	-0.176518	2.631169
C	1.343235	-0.008278	-0.070707
O	1.967892	1.048848	-0.126056
C	2.085850	-1.318961	0.078241
H	1.400048	-2.133610	0.309737
H	2.596587	-1.566711	-0.851973
C	3.068163	-1.148693	1.248381
H	3.300178	-2.129449	1.667555
H	2.557990	-0.575409	2.028132
C	4.415174	-0.458638	0.943784
H	5.160208	-1.213147	0.680704
N	4.882883	0.227098	2.191328
H	4.245919	1.051023	2.415507
H	4.875700	-0.413080	2.983309
C	4.496933	0.600050	-0.152853
O	4.813388	1.744556	0.071610
O	4.368058	0.069434	-1.356250
H	4.422871	0.775165	-2.016513
H	5.823603	0.601776	2.077480

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	1.455287
N1	C7	1.361604
N1	H2	1.006836
C3	C5	1.521067
C3	H4	1.089022
C3	H18	1.085814
C5	O16	1.316714
C5	O6	1.220516
C7	C8	1.538070
C7	O9	1.216638
C8	C12	1.533429
C8	N10	1.451755
C8	H11	1.092014
N10	C21	1.346663
N10	H13	1.011273
C12	S19	1.808874
C12	H15	1.090666
C12	H14	1.089542
O16	H17	0.974451
S19	H20	1.338492
C21	C23	1.513787
C21	O22	1.229136
C23	C26	1.537257
C23	H24	1.089756
C23	H25	1.089739
C26	C29	1.543824
C26	H28	1.094049
C26	H27	1.091522
C29	C34	1.526472
C29	N31	1.498450
C29	H30	1.092507
N31	H32	1.065285
N31	H38	1.018970
N31	H33	1.018388
C34	O36	1.321486
C34	O35	1.208479
O36	H37	0.967992

Total SCF energy

	Value	Units
Total Energy	-1406.24266113	Eh
Nuclear Repulsion	1970.26868936	Eh
Electronic Energy	-3376.51135049	Eh
One Electron Energy	-5825.11267397	Eh
Two Electron Energy	2448.60132348	Eh
Potential Energy	-2806.91414573	Eh
Kinetic Energy	1400.67148460	Eh
Virial Ratio	2.00397750
Dispersion correction	-0.084799104	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.18316	-0.13239	3.05077
y	-4.33188	3.55254	-0.77934
z	1.49915	-1.56166	-0.06251
μ [Debye]			8.00504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24266113	Eh
Final Single Point Energy	-1406.33417603
Nuclear Repulsion	1970.26868936	Eh
Zero point vibrational energy	0.31221156	Eh
Dispersion correction	-0.084799104	Eh


Total enthalpy	-1405.99834444	Eh
Final Gibbs free energy	-1406.06190725	Eh

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