/GSH GSH-H_cc_317_OptFreq

Title:	/GSH GSH-H_cc_317_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303193
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_317_OptFreq
N	-2.931785	0.348236	0.349872
H	-3.923121	0.508391	0.248271
C	-2.216647	1.266402	1.208121
H	-2.828320	1.508825	2.077015
C	-1.821568	2.592268	0.574176
O	-1.670532	3.607591	1.186760
C	-2.550473	-0.790078	-0.297425
C	-1.081681	-1.251888	-0.356113
O	-3.369000	-1.504987	-0.834153
N	-0.159041	-0.122716	-0.455830
H	-1.053486	-1.824397	-1.286627
C	-0.837736	-2.258087	0.784015
H	-0.572427	0.769424	-0.706410
H	-1.717903	-2.896341	0.843310
H	-0.008426	-2.917901	0.542674
O	-1.599653	2.485477	-0.758511
H	-1.327596	3.356084	-1.079494
H	-1.306004	0.806160	1.591418
S	-0.464090	-1.576707	2.414873
H	-1.722181	-1.403703	2.833208
C	1.170455	-0.081078	-0.430959
O	1.736286	1.023287	-0.578431
C	1.966810	-1.353867	-0.233753
H	1.886714	-1.643200	0.817988
H	1.494321	-2.150185	-0.810716
C	3.442392	-1.286337	-0.639537
H	3.542234	-0.953773	-1.677015
H	3.840583	-2.299921	-0.595276
C	4.343614	-0.432192	0.258902
H	4.024012	-0.526609	1.299613
N	4.227800	1.012033	-0.102082
H	4.773700	1.221612	-0.935670
H	3.160863	1.164165	-0.311782
C	5.791244	-0.920162	0.209731
O	6.090073	-2.065249	0.359472
O	6.656139	0.086711	-0.001248
H	7.554964	-0.273582	-0.003087
H	4.565109	1.622760	0.637874

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	1.446044
N1	C7	1.363874
N1	H2	1.009316
C3	C5	1.521806
C3	H18	1.089959
C3	H4	1.089903
C5	O16	1.355251
C5	O6	1.195388
C7	C8	1.540799
C7	O9	1.212088
C8	C12	1.540077
C8	N10	1.461587
C8	H11	1.092894
N10	C21	1.330380
N10	H13	1.014688
C12	S19	1.806540
C12	H14	1.088843
C12	H15	1.086902
O16	H17	0.966955
S19	H20	1.337059
C21	C23	1.514286
C21	O22	1.249614
C23	C26	1.531850
C23	H24	1.093750
C23	H25	1.090988
C26	C29	1.532631
C26	H27	1.094042
C26	H28	1.089893
C29	C34	1.528452
C29	N31	1.493154
C29	H30	1.092767
N31	H33	1.097940
N31	H32	1.018233
N31	H38	1.017005
C34	O36	1.344005
C34	O35	1.192873
O36	H37	0.968350

Total SCF energy

	Value	Units
Total Energy	-1406.22088625	Eh
Nuclear Repulsion	1786.92795646	Eh
Electronic Energy	-3193.14884271	Eh
One Electron Energy	-5457.49838007	Eh
Two Electron Energy	2264.34953736	Eh
Potential Energy	-2806.83298007	Eh
Kinetic Energy	1400.61209383	Eh
Virial Ratio	2.00400453
Dispersion correction	-0.080089377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.74379	-1.91027	3.83352
y	-3.51699	4.27332	0.75633
z	-1.26364	0.77728	-0.48636
μ [Debye]			10.00852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22088625	Eh
Final Single Point Energy	-1406.30479736
Nuclear Repulsion	1786.92795646	Eh
Zero point vibrational energy	0.30962461	Eh
Dispersion correction	-0.080089377	Eh


Total enthalpy	-1405.97125844	Eh
Final Gibbs free energy	-1406.03800566	Eh

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