/GSH GSH-H_cc_081_OptFreq

Title:	/GSH GSH-H_cc_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303424
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_cc_081_OptFreq
N	-2.608283	-1.384364	-2.135720
H	-3.295927	-0.945919	-2.731323
C	-2.134082	-2.689159	-2.535943
H	-1.583289	-3.184198	-1.743328
C	-1.253233	-2.613714	-3.775101
O	-0.120381	-3.050976	-3.870702
C	-2.014046	-0.499320	-1.276530
C	-0.990184	-1.018702	-0.252785
O	-2.347292	0.664091	-1.246345
N	-0.012207	0.029189	-0.062381
H	-0.499763	-1.920151	-0.611269
C	-1.795313	-1.363818	1.011215
H	-0.372527	0.969530	-0.159841
H	-2.170514	-0.439489	1.448487
H	-2.639953	-1.997729	0.739481
O	-1.860295	-1.999414	-4.775523
H	-1.270133	-1.952006	-5.541100
H	-2.989410	-3.322464	-2.783896
S	-0.748920	-2.237876	2.206868
H	-1.687499	-2.425911	3.139838
C	1.350881	-0.063562	-0.003533
O	2.058449	0.919058	-0.029402
C	1.954611	-1.459436	0.087443
H	2.933433	-1.347580	0.550662
H	1.352721	-2.082604	0.742635
C	2.085081	-2.078872	-1.307200
H	2.918240	-1.612300	-1.838540
H	1.185297	-1.878078	-1.893632
C	2.287811	-3.600349	-1.290610
H	3.279081	-3.882588	-0.937388
N	2.110395	-4.096462	-2.697308
H	1.158129	-3.825260	-3.042870
H	2.797914	-3.670157	-3.317852
C	1.206973	-4.287587	-0.462858
O	0.129247	-4.557243	-0.929417
O	1.589998	-4.502335	0.782449
H	0.825806	-4.788898	1.307915
H	2.201548	-5.109631	-2.763608

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	1.444830
N1	C7	1.369171
N1	H2	1.009867
C3	C5	1.522202
C3	H18	1.092768
C3	H4	1.084747
C5	O16	1.321640
C5	O6	1.218069
C7	C8	1.538215
C7	O9	1.210574
C8	C12	1.537867
C8	N10	1.445949
C8	H11	1.087030
N10	C21	1.367507
N10	H13	1.011716
C12	S19	1.813423
C12	H15	1.090458
C12	H14	1.089205
O16	H17	0.967805
S19	H20	1.336683
C21	C23	1.523559
C21	O22	1.211142
C23	C26	1.531585
C23	H24	1.088658
C23	H25	1.086226
C26	C29	1.535014
C26	H27	1.092779
C26	H28	1.092626
C29	C34	1.525018
C29	N31	1.502133
C29	H30	1.089514
N31	H32	1.048701
N31	H33	1.019555
N31	H38	1.019419
C34	O36	1.320460
C34	O35	1.204942
O36	H37	0.970681

Total SCF energy

	Value	Units
Total Energy	-1406.21216846	Eh
Nuclear Repulsion	1940.97539218	Eh
Electronic Energy	-3347.18756064	Eh
One Electron Energy	-5764.78034494	Eh
Two Electron Energy	2417.59278430	Eh
Potential Energy	-2806.85458567	Eh
Kinetic Energy	1400.64241721	Eh
Virial Ratio	2.00397657
Dispersion correction	-0.082884538	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.63941	-2.35028	1.28913
y	-6.29799	1.93092	-4.36708
z	-2.17320	-0.46922	-2.64241
μ [Debye]			13.38144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21216846	Eh
Final Single Point Energy	-1406.30299299
Nuclear Repulsion	1940.97539218	Eh
Zero point vibrational energy	0.31103812	Eh
Dispersion correction	-0.082884538	Eh


Total enthalpy	-1405.96631366	Eh
Final Gibbs free energy	-1406.03185333	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License