/GSH GSH-H_tc_102_OptFreq

Title:	/GSH GSH-H_tc_102_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302741
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_102_OptFreq
N	-0.909848	2.911125	-2.040640
H	-0.731478	3.060264	-3.022820
C	-2.061512	3.589824	-1.474092
H	-2.730957	3.890860	-2.281324
C	-1.739192	4.857261	-0.675890
O	-2.576501	5.414689	-0.030436
C	-0.307952	1.762130	-1.590993
C	-0.627734	1.273827	-0.158064
O	0.441035	1.138960	-2.310757
N	0.114968	0.051719	0.084368
H	-1.684723	0.994808	-0.132926
C	-0.395566	2.312711	0.947014
H	-0.347391	-0.813370	-0.130515
H	0.588065	2.762975	0.851636
H	-1.157393	3.083824	0.901957
O	-0.475215	5.298252	-0.752647
H	0.042273	4.679769	-1.284886
H	-2.642336	2.936075	-0.825289
S	-0.556748	1.474638	2.550036
H	-0.792417	2.581785	3.262111
C	1.468507	0.043222	0.145828
O	2.153256	1.044276	0.215916
C	2.104920	-1.347554	0.189673
H	2.089494	-1.678546	1.232601
H	1.521761	-2.064189	-0.388269
C	3.537030	-1.234754	-0.320902
H	3.950053	-0.315183	0.104489
H	3.541923	-1.119306	-1.409190
C	4.440656	-2.400767	0.076283
H	4.419010	-2.565589	1.153496
N	5.859029	-2.078375	-0.332704
H	6.019006	-2.573467	-1.226888
H	5.991430	-1.074136	-0.453695
C	4.126447	-3.694979	-0.671009
O	4.820529	-4.077135	-1.579469
O	3.037596	-4.288507	-0.219327
H	2.868941	-5.090743	-0.736878
H	6.547191	-2.420202	0.337629

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	1.451874
N1	C7	1.372826
N1	H2	1.009324
C3	C5	1.532127
C3	H4	1.091056
C3	H18	1.088894
C5	O16	1.340896
C5	O6	1.195167
C7	C8	1.547251
C7	O9	1.211356
C8	C12	1.534399
C8	N10	1.450492
C8	H11	1.093485
N10	C21	1.354960
N10	H13	1.004156
C12	S19	1.816047
C12	H14	1.085986
C12	H15	1.084908
O16	H17	0.966226
S19	H20	1.337298
C21	C23	1.530099
C21	O22	1.214867
C23	C26	1.524582
C23	H24	1.094300
C23	H25	1.089797
C26	C29	1.527705
C26	H28	1.094405
C26	H27	1.094146
C29	C34	1.527140
C29	N31	1.510956
C29	H30	1.089965
N31	H32	1.034540
N31	H33	1.020130
N31	H38	1.019686
C34	O36	1.319806
C34	O35	1.205443
O36	H37	0.969477

Total SCF energy

	Value	Units
Total Energy	-1406.20133087	Eh
Nuclear Repulsion	1768.53319371	Eh
Electronic Energy	-3174.73452457	Eh
One Electron Energy	-5422.82952761	Eh
Two Electron Energy	2248.09500304	Eh
Potential Energy	-2806.80547218	Eh
Kinetic Energy	1400.60414131	Eh
Virial Ratio	2.00399627
Dispersion correction	-0.077607837	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.01803	-2.43752	5.58051
y	-6.87759	1.18540	-5.69219
z	-0.01280	-0.67550	-0.68831
μ [Debye]			20.33706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20133087	Eh
Final Single Point Energy	-1406.28414976
Nuclear Repulsion	1768.53319371	Eh
Zero point vibrational energy	0.30994584	Eh
Dispersion correction	-0.077607837	Eh


Total enthalpy	-1405.94908538	Eh
Final Gibbs free energy	-1406.01627361	Eh

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