/GSH GSH-H_tt_119_OptFreq

Title:	/GSH GSH-H_tt_119_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302361
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_119_OptFreq
N	-2.566370	0.998853	2.216289
H	-3.257117	0.907801	1.487954
C	-2.951914	0.706330	3.573153
H	-2.462478	1.388616	4.267793
C	-2.603262	-0.713761	3.988016
O	-2.302267	-1.606717	3.228894
C	-1.255496	1.012038	1.895215
C	-0.854262	1.212915	0.419138
O	-0.387196	0.872251	2.745940
N	-0.008442	0.101919	0.031509
H	-0.214959	2.098244	0.419972
C	-1.979385	1.439079	-0.586102
H	-0.448558	-0.798322	-0.060390
H	-2.575286	2.301866	-0.288499
H	-1.526589	1.647217	-1.553268
O	-2.697126	-0.865893	5.303441
H	-2.484152	-1.782355	5.527259
H	-4.029499	0.835768	3.682890
S	-3.036020	-0.038895	-0.737933
H	-3.640485	0.311321	-1.877093
C	1.339901	0.141949	0.185381
O	1.964587	1.165839	0.398484
C	2.037771	-1.209878	0.169544
H	1.328202	-2.028542	0.069800
H	2.716784	-1.239660	-0.683390
C	2.866943	-1.355564	1.457266
H	3.759686	-0.734622	1.351195
H	3.186879	-2.394292	1.577102
C	2.135429	-0.868083	2.706123
H	1.729992	0.132670	2.538875
N	3.073979	-0.743909	3.877260
H	3.806093	-1.453546	3.855197
H	3.510881	0.175052	3.916795
C	0.953450	-1.664270	3.249836
O	0.799772	-1.786222	4.444756
O	0.147870	-2.107431	2.315215
H	-0.741161	-2.272651	2.701236
H	2.485240	-0.908087	4.713729

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	1.440588
N1	C7	1.349686
N1	H2	1.007916
C3	C5	1.519976
C3	H18	1.090865
C3	H4	1.089764
C5	O16	1.327516
C5	O6	1.210056
C7	C8	1.542771
C7	O9	1.223609
C8	C12	1.525634
C8	N10	1.449131
C8	H11	1.092024
N10	C21	1.357685
N10	H13	1.006271
C12	S19	1.823167
C12	H14	1.089985
C12	H15	1.088005
O16	H17	0.967138
S19	H20	1.336306
C21	C23	1.521417
C21	O22	1.218194
C23	C26	1.538499
C23	H25	1.090615
C23	H24	1.087956
C26	C29	1.527218
C26	H28	1.093470
C26	H27	1.092616
C29	C34	1.525324
C29	N31	1.505941
C29	H30	1.092638
N31	H38	1.035977
N31	H32	1.019834
N31	H33	1.018300
C34	O36	1.311056
C34	O35	1.210918
O36	H37	0.983202

Total SCF energy

	Value	Units
Total Energy	-1406.23882901	Eh
Nuclear Repulsion	1940.90778082	Eh
Electronic Energy	-3347.14660983	Eh
One Electron Energy	-5766.48399161	Eh
Two Electron Energy	2419.33738178	Eh
Potential Energy	-2806.90073777	Eh
Kinetic Energy	1400.66190877	Eh
Virial Ratio	2.00398163
Dispersion correction	-0.083216190	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.41724	-6.19734	2.21990
y	1.03473	-1.66894	-0.63421
z	-2.65560	3.93330	1.27770
μ [Debye]			6.70703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23882901	Eh
Final Single Point Energy	-1406.32847638
Nuclear Repulsion	1940.90778082	Eh
Zero point vibrational energy	0.31112498	Eh
Dispersion correction	-0.083216190	Eh


Total enthalpy	-1405.99252847	Eh
Final Gibbs free energy	-1406.05744344	Eh

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