/GSH GSH-H_ct_128_OptFreq

Title:	/GSH GSH-H_ct_128_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303005
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_ct_128_OptFreq
N	-3.350495	-1.178131	-0.114363
H	-3.219289	-2.148151	-0.361749
C	-4.720751	-0.717038	-0.100500
H	-4.996290	-0.310678	0.875099
C	-5.609348	-1.897821	-0.423335
O	-5.193232	-3.004799	-0.651148
C	-2.324529	-0.362852	0.161555
C	-0.935973	-1.030030	0.178211
O	-2.446782	0.821897	0.425863
N	0.004417	0.067716	0.070145
H	-0.855195	-1.688365	-0.691989
C	-0.796569	-1.883609	1.457246
H	-0.433538	0.977743	0.192924
H	0.014382	-2.603256	1.349593
H	-1.709085	-2.463454	1.592866
O	-6.897423	-1.557342	-0.424081
H	-7.419506	-2.343206	-0.636238
H	-4.886374	0.073699	-0.835862
S	-0.409233	-0.952385	2.952925
H	-1.406137	-0.062566	2.862808
C	1.327408	0.045593	0.029078
O	1.957759	1.124817	0.030721
C	2.042141	-1.288190	-0.006150
H	2.078991	-1.651761	1.025805
H	1.437148	-2.005160	-0.563152
C	3.452626	-1.276574	-0.605034
H	3.445090	-0.821469	-1.600124
H	3.767087	-2.311790	-0.735993
C	4.532823	-0.608838	0.253159
H	4.368161	-0.855901	1.304834
N	4.457916	0.875465	0.138042
H	4.890077	1.194486	-0.726584
H	3.366398	1.108299	0.116112
C	5.918982	-1.146617	-0.099956
O	6.159168	-2.313410	-0.173456
O	6.810266	-0.159859	-0.295303
H	7.670124	-0.557368	-0.495301
H	4.936841	1.344975	0.902042

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	1.445822
N1	C7	1.339185
N1	H2	1.009630
C3	C5	1.512639
C3	H18	1.092453
C3	H4	1.092174
C5	O16	1.332315
C5	O6	1.204347
C7	C8	1.540614
C7	O9	1.220014
C8	C12	1.544008
C8	N10	1.449503
C8	H11	1.094156
N10	C21	1.323813
N10	H13	1.017363
C12	S19	1.803958
C12	H15	1.089632
C12	H14	1.089552
O16	H17	0.967039
S19	H20	1.339297
C21	C23	1.513625
C21	O22	1.249828
C23	C26	1.532405
C23	H24	1.094748
C23	H25	1.091015
C26	C29	1.532707
C26	H27	1.094249
C26	H28	1.089820
C29	C34	1.528180
C29	N31	1.490644
C29	H30	1.092783
N31	H33	1.116290
N31	H32	1.017898
N31	H38	1.016614
C34	O36	1.343964
C34	O35	1.193523
O36	H37	0.968178

Total SCF energy

	Value	Units
Total Energy	-1406.24752176	Eh
Nuclear Repulsion	1723.36871314	Eh
Electronic Energy	-3129.61623490	Eh
One Electron Energy	-5331.41153272	Eh
Two Electron Energy	2201.79529781	Eh
Potential Energy	-2806.87941455	Eh
Kinetic Energy	1400.63189279	Eh
Virial Ratio	2.00400935
Dispersion correction	-0.076762282	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.39109	-3.91634	3.47475
y	-0.34120	0.85306	0.51186
z	-1.82685	1.00285	-0.82400
μ [Debye]			9.16981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24752176	Eh
Final Single Point Energy	-1406.32869279
Nuclear Repulsion	1723.36871314	Eh
Zero point vibrational energy	0.30854442	Eh
Dispersion correction	-0.076762282	Eh


Total enthalpy	-1405.99686754	Eh
Final Gibbs free energy	-1406.0638264	Eh

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