/GSH GSH-H_tc_161_OptFreq

Title:	/GSH GSH-H_tc_161_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302686
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_tc_161_OptFreq
N	-1.977693	0.885474	2.026958
H	-2.197441	1.385888	2.875020
C	-1.869217	-0.554767	2.120811
H	-0.840886	-0.914274	2.133665
C	-2.604866	-1.280223	1.000362
O	-2.093679	-2.168192	0.364888
C	-1.392280	1.716775	1.095503
C	-0.906945	1.188844	-0.272662
O	-1.315295	2.903995	1.302158
N	-0.106800	-0.032379	-0.237165
H	-0.253443	1.990775	-0.609610
C	-2.044331	0.999770	-1.287652
H	-0.580154	-0.925475	-0.298475
H	-1.604450	1.010544	-2.284777
H	-2.533785	0.038692	-1.145300
O	-3.842855	-0.865882	0.739238
H	-4.036826	-0.046593	1.215339
H	-2.334459	-0.862139	3.059844
S	-3.280517	2.318209	-1.128706
H	-4.138534	1.770289	-1.996709
C	1.219874	-0.027741	-0.136779
O	1.881193	1.018972	-0.032505
C	1.927948	-1.366597	-0.144338
H	2.507259	-1.407971	0.782334
H	1.215454	-2.191054	-0.103116
C	2.851164	-1.587242	-1.358647
H	2.257932	-1.865464	-2.228836
H	3.486941	-2.445689	-1.134682
C	3.747422	-0.423048	-1.797673
H	4.592070	-0.828043	-2.360954
N	4.292229	0.364751	-0.649802
H	3.413435	0.738705	-0.149357
H	4.887750	-0.184738	-0.036554
C	3.130779	0.638319	-2.714956
O	3.564153	1.756696	-2.750423
O	2.147356	0.166027	-3.474196
H	1.866982	0.866717	-4.081284
H	4.805432	1.170298	-1.014565

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	1.447366
N1	C7	1.378905
N1	H2	1.008917
C3	C5	1.524097
C3	H18	1.092113
C3	H4	1.089438
C5	O16	1.331346
C5	O6	1.205665
C7	C8	1.544712
C7	O9	1.207528
C8	C12	1.536099
C8	N10	1.460437
C8	H11	1.087976
N10	C21	1.330475
N10	H13	1.012642
C12	S19	1.814305
C12	H14	1.089894
C12	H15	1.087888
O16	H17	0.967229
S19	H20	1.337849
C21	C23	1.514583
C21	O22	1.242507
C23	C26	1.541285
C23	H24	1.093633
C23	H25	1.090448
C26	C29	1.533418
C26	H28	1.091469
C26	H27	1.089294
C29	C34	1.532370
C29	N31	1.495008
C29	H30	1.093040
N31	H32	1.078223
N31	H38	1.022416
N31	H33	1.016197
C34	O36	1.329145
C34	O35	1.199933
O36	H37	0.968572

Total SCF energy

	Value	Units
Total Energy	-1406.21611471	Eh
Nuclear Repulsion	1890.45488680	Eh
Electronic Energy	-3296.67100150	Eh
One Electron Energy	-5664.40833316	Eh
Two Electron Energy	2367.73733166	Eh
Potential Energy	-2806.84400072	Eh
Kinetic Energy	1400.62788601	Eh
Virial Ratio	2.00398980
Dispersion correction	-0.081986730	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.49481	-6.33048	4.16433
y	-9.44424	7.13137	-2.31287
z	0.28149	-0.29223	-0.01074
μ [Debye]			12.10790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21611471	Eh
Final Single Point Energy	-1406.30420673
Nuclear Repulsion	1890.4548868	Eh
Zero point vibrational energy	0.3107782	Eh
Dispersion correction	-0.081986730	Eh


Total enthalpy	-1405.96958968	Eh
Final Gibbs free energy	-1406.03517686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License