/GSH GSH-H_tc_067_OptFreq

Title:	/GSH GSH-H_tc_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302775
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_tc_067_OptFreq
N	0.073345	3.193947	1.681684
H	0.227428	3.565240	2.612589
C	0.359786	4.108550	0.596813
H	1.191278	3.754991	-0.018532
C	0.755340	5.442726	1.200239
O	0.831791	5.650431	2.379980
C	-0.183297	1.892099	1.592175
C	-0.464747	1.302884	0.203989
O	-0.279776	1.190847	2.607021
N	0.101805	-0.019040	0.072016
H	-0.019353	1.939089	-0.559303
C	-1.977883	1.256602	-0.036145
H	-0.510912	-0.793676	0.275283
H	-2.398500	2.250072	0.117343
H	-2.153749	0.961662	-1.068870
O	1.005882	6.341901	0.246160
H	1.259232	7.172306	0.672116
H	-0.504274	4.273963	-0.050976
S	-2.799867	0.057520	1.062547
H	-3.726040	-0.323376	0.176724
C	1.447351	-0.168118	0.114174
O	2.203336	0.785683	0.143721
C	1.976196	-1.599920	0.085032
H	1.198887	-2.304788	0.393570
H	2.195917	-1.826660	-0.960932
C	3.275518	-1.743780	0.885252
H	3.899113	-0.872109	0.680135
H	3.833247	-2.622817	0.548620
C	3.121917	-1.821672	2.406520
H	4.097207	-1.852600	2.888023
N	2.381776	-3.089172	2.791748
H	1.379594	-2.901031	2.672836
H	2.664673	-3.885190	2.220944
C	2.314908	-0.637806	2.950091
O	2.831532	0.389542	3.263955
O	1.016129	-0.933909	2.936592
H	0.441305	-0.088186	2.908943
H	2.530667	-3.322884	3.773526

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	1.447581
N1	C7	1.329919
N1	H2	1.013994
C3	C5	1.516777
C3	H4	1.093175
C3	H18	1.092516
C5	O16	1.334749
C5	O6	1.200323
C7	C8	1.534095
C7	O9	1.237326
C8	C12	1.532771
C8	N10	1.444258
C8	H11	1.088920
N10	C21	1.354436
N10	H13	1.008365
C12	S19	1.822246
C12	H14	1.089706
C12	H15	1.088320
O16	H17	0.967056
S19	H20	1.336997
C21	C23	1.526625
C21	O22	1.217425
C23	C26	1.532738
C23	H24	1.093729
C23	H25	1.092579
C26	C29	1.530986
C26	H28	1.094116
C26	H27	1.091217
C29	C34	1.532407
C29	N31	1.517487
C29	H30	1.088114
N31	H32	1.026599
N31	H38	1.020136
N31	H33	1.019555
C34	O36	1.332173
C34	O35	1.191996
O36	H37	1.022954

Total SCF energy

	Value	Units
Total Energy	-1406.22587569	Eh
Nuclear Repulsion	1913.66587939	Eh
Electronic Energy	-3319.89175507	Eh
One Electron Energy	-5712.54871832	Eh
Two Electron Energy	2392.65696325	Eh
Potential Energy	-2806.85958466	Eh
Kinetic Energy	1400.63370897	Eh
Virial Ratio	2.00399260
Dispersion correction	-0.081219264	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.23251	-2.02759	1.20491
y	-14.33651	9.35683	-4.97968
z	-6.75403	6.10782	-0.64620
μ [Debye]			13.12578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22587569	Eh
Final Single Point Energy	-1406.31390872
Nuclear Repulsion	1913.66587939	Eh
Zero point vibrational energy	0.3095971	Eh
Dispersion correction	-0.081219264	Eh


Total enthalpy	-1405.98035008	Eh
Final Gibbs free energy	-1406.04580127	Eh

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