/GSH GSH-H_tt_130_OptFreq

Title:	/GSH GSH-H_tt_130_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302350
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_130_OptFreq
N	-0.346876	0.863476	-2.678504
H	-0.725364	-0.056292	-2.533757
C	0.116671	1.224446	-4.008593
H	-0.323322	0.553527	-4.741079
C	1.633213	1.079143	-4.054653
O	2.182371	0.151442	-4.631269
C	-0.191606	1.708316	-1.623287
C	-0.663635	1.143702	-0.270773
O	0.329134	2.803497	-1.766156
N	0.146261	-0.040281	0.017311
H	-1.688821	0.785632	-0.392433
C	-0.648947	2.203090	0.822435
H	-0.289119	-0.944487	-0.021528
H	0.337147	2.648866	0.900912
H	-1.373644	2.973582	0.563671
O	2.330173	1.947221	-3.359434
H	1.730757	2.533966	-2.836401
H	-0.171859	2.253218	-4.230718
S	-1.130997	1.396989	2.375203
H	-1.523855	2.508188	3.004945
C	1.506809	0.037110	0.111384
O	2.093921	1.089467	0.247578
C	2.274508	-1.237459	-0.219235
H	3.073421	-1.389661	0.505980
H	1.631664	-2.115970	-0.250934
C	2.829677	-0.888565	-1.608215
H	3.560838	-0.087600	-1.480765
H	2.010276	-0.477538	-2.193164
C	3.433424	-2.002891	-2.440429
H	4.161497	-2.602442	-1.888786
N	4.155943	-1.371102	-3.605274
H	3.510192	-0.677280	-4.079393
H	4.982897	-0.869616	-3.284850
C	2.372529	-2.946420	-3.012686
O	1.238792	-2.993757	-2.637582
O	2.896159	-3.707995	-3.985198
H	2.215286	-4.304568	-4.328248
H	4.439421	-2.075961	-4.286525

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	1.454067
N1	C7	1.360642
N1	H2	1.005076
C3	C5	1.524183
C3	H18	1.091312
C3	H4	1.086399
C5	O16	1.312495
C5	O6	1.222575
C7	C8	1.539771
C7	O9	1.221066
C8	C12	1.522374
C8	N10	1.463127
C8	H11	1.092713
N10	C21	1.365990
N10	H13	1.004317
C12	S19	1.814734
C12	H15	1.088946
C12	H14	1.085014
O16	H17	0.988500
S19	H20	1.336292
C21	C23	1.524204
C21	O22	1.212726
C23	C26	1.535970
C23	H24	1.089662
C23	H25	1.089052
C26	C29	1.516184
C26	H27	1.091964
C26	H28	1.087440
C29	C34	1.530759
C29	N31	1.509323
C29	H30	1.092640
N31	H32	1.059798
N31	H38	1.020436
N31	H33	1.018829
C34	O36	1.341628
C34	O35	1.195116
O36	H37	0.968076

Total SCF energy

	Value	Units
Total Energy	-1406.22386530	Eh
Nuclear Repulsion	1902.90248600	Eh
Electronic Energy	-3309.12635130	Eh
One Electron Energy	-5689.83652681	Eh
Two Electron Energy	2380.71017550	Eh
Potential Energy	-2806.86180236	Eh
Kinetic Energy	1400.63793706	Eh
Virial Ratio	2.00398813
Dispersion correction	-0.082961636	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.61285	-1.74475	1.86810
y	-2.86928	-0.02993	-2.89922
z	-2.59860	-0.34723	-2.94583
μ [Debye]			11.52900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2238653	Eh
Final Single Point Energy	-1406.31215784
Nuclear Repulsion	1902.902486	Eh
Zero point vibrational energy	0.31073447	Eh
Dispersion correction	-0.082961636	Eh


Total enthalpy	-1405.97745653	Eh
Final Gibbs free energy	-1406.04269944	Eh

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