/GSH GSH-H_tt_066_OptFreq

Title:	/GSH GSH-H_tt_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302413
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_066_OptFreq
N	-1.263384	2.555439	2.274172
H	-1.902220	3.020088	1.652743
C	-1.347484	2.854027	3.682606
H	-0.361013	2.805451	4.142316
C	-2.267366	1.880627	4.406657
O	-2.899573	1.008793	3.874068
C	-0.600993	1.472767	1.832106
C	-0.803187	1.144467	0.339840
O	0.117557	0.802358	2.568295
N	0.021629	0.024335	-0.039655
H	-0.488590	2.022177	-0.230540
C	-2.268878	0.827033	0.013602
H	-0.420357	-0.881056	0.038916
H	-2.921668	1.651840	0.293483
H	-2.362830	0.695552	-1.064532
O	-2.282438	2.133692	5.717386
H	-2.891104	1.513552	6.141879
H	-1.725589	3.866691	3.822654
S	-2.867860	-0.709001	0.756286
H	-2.881630	-0.274465	2.025047
C	1.360346	0.103090	0.015016
O	1.947589	1.181226	0.127790
C	2.107912	-1.214103	0.040527
H	1.558119	-1.975401	-0.514585
H	3.071143	-1.072165	-0.451374
C	2.284455	-1.702828	1.488910
H	2.641609	-2.732133	1.473464
H	1.319380	-1.704328	2.000796
C	3.282131	-0.917366	2.344536
H	3.322109	-1.376008	3.335449
N	2.884897	0.509514	2.526203
H	2.842165	0.974945	1.592244
H	1.923205	0.590680	2.890810
C	4.707624	-0.893569	1.802906
O	5.363328	0.110566	1.750398
O	5.118066	-2.106367	1.440629
H	6.038621	-2.047462	1.146579
H	3.559130	1.001485	3.108521

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	1.442191
N1	C7	1.344010
N1	H2	1.005079
C3	C5	1.522478
C3	H18	1.089984
C3	H4	1.089412
C5	O16	1.335020
C5	O6	1.201429
C7	C8	1.541273
C7	O9	1.227899
C8	C12	1.534746
C8	N10	1.441885
C8	H11	1.093014
N10	C21	1.342145
N10	H13	1.010573
C12	S19	1.808248
C12	H15	1.090178
C12	H14	1.088474
O16	H17	0.967079
S19	H20	1.341181
C21	C23	1.514762
C21	O22	1.232862
C23	C26	1.538776
C23	H24	1.090870
C23	H25	1.090838
C26	C29	1.531145
C26	H28	1.092428
C26	H27	1.089618
C29	C34	1.525110
C29	N31	1.492241
C29	H30	1.092639
N31	H32	1.044381
N31	H33	1.031687
N31	H38	1.017703
C34	O36	1.330634
C34	O35	1.200413
O36	H37	0.968172

Total SCF energy

	Value	Units
Total Energy	-1406.26205863	Eh
Nuclear Repulsion	1859.41351468	Eh
Electronic Energy	-3265.67557331	Eh
One Electron Energy	-5603.02954600	Eh
Two Electron Energy	2337.35397269	Eh
Potential Energy	-2806.94975749	Eh
Kinetic Energy	1400.68769886	Eh
Virial Ratio	2.00397973
Dispersion correction	-0.081580748	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.35561	-1.11919	1.23642
y	-0.78382	0.75228	-0.03154
z	-1.22436	2.02174	0.79739
μ [Debye]			3.74046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26205863	Eh
Final Single Point Energy	-1406.3489075
Nuclear Repulsion	1859.41351468	Eh
Zero point vibrational energy	0.31147595	Eh
Dispersion correction	-0.081580748	Eh


Total enthalpy	-1406.01331874	Eh
Final Gibbs free energy	-1406.07865239	Eh

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