/GSH GSH-H_ct_211_OptFreq

Title:	/GSH GSH-H_ct_211_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302927
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_211_OptFreq
N	-0.541734	-2.402800	1.406095
H	-0.463572	-1.526735	1.895850
C	-0.249788	-3.645316	2.106287
H	-0.304288	-3.474472	3.177723
C	1.170176	-4.081605	1.750323
O	2.120972	-3.872870	2.479744
C	-0.689568	-2.380315	0.065267
C	-0.873426	-0.999905	-0.565865
O	-0.683511	-3.406834	-0.606228
N	0.035615	-0.007903	-0.003034
H	-1.877327	-0.685572	-0.258442
C	-0.886262	-1.069261	-2.096371
H	-0.297995	0.943323	-0.078179
H	-1.554039	-1.870504	-2.408376
H	-1.282249	-0.136053	-2.493107
O	1.346016	-4.620509	0.557750
H	0.524700	-4.516151	0.020812
H	-0.971643	-4.410882	1.818890
S	0.711531	-1.397245	-2.876798
H	1.099532	-0.123445	-3.005897
C	1.422345	-0.024558	-0.003406
O	2.046048	1.013107	-0.017288
C	2.130044	-1.354925	0.188833
H	2.097848	-1.554139	1.264322
H	1.609392	-2.158063	-0.322793
C	3.566963	-1.311467	-0.313423
H	4.129776	-0.514517	0.179086
H	3.571197	-1.085601	-1.379335
C	4.263147	-2.656853	-0.126996
H	3.665613	-3.457541	-0.570423
N	4.439230	-3.003976	1.321697
H	4.641558	-2.165711	1.866259
H	3.594672	-3.466924	1.737593
C	5.659814	-2.726465	-0.737815
O	6.611860	-3.118788	-0.114113
O	5.669776	-2.339891	-2.004160
H	6.567889	-2.429099	-2.355353
H	5.264713	-3.607672	1.403021

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	1.455798
N1	C7	1.349141
N1	H2	1.006707
C3	C5	1.527533
C3	H18	1.090763
C3	H4	1.086339
C5	O16	1.320442
C5	O6	1.216404
C7	C8	1.528942
C7	O9	1.226655
C8	C12	1.532130
C8	N10	1.458493
C8	H11	1.095961
N10	C21	1.386830
N10	H13	1.010828
C12	S19	1.808199
C12	H14	1.088698
C12	H15	1.088615
O16	H17	0.986789
S19	H20	1.337826
C21	C23	1.519102
C21	O22	1.210763
C23	C26	1.522789
C23	H24	1.094257
C23	H25	1.085297
C26	C29	1.526267
C26	H27	1.092910
C26	H28	1.089588
C29	C34	1.525983
C29	N31	1.500070
C29	H30	1.093058
N31	H33	1.049080
N31	H38	1.025907
N31	H32	1.019889
C34	O36	1.324073
C34	O35	1.203874
O36	H37	0.968453

Total SCF energy

	Value	Units
Total Energy	-1406.23667855	Eh
Nuclear Repulsion	1925.96771609	Eh
Electronic Energy	-3332.20439464	Eh
One Electron Energy	-5734.71755019	Eh
Two Electron Energy	2402.51315555	Eh
Potential Energy	-2806.89870164	Eh
Kinetic Energy	1400.66202310	Eh
Virial Ratio	2.00398001
Dispersion correction	-0.085447086	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84958	3.09176	0.24218
y	2.18653	-2.53109	-0.34456
z	3.07453	-1.73760	1.33692
μ [Debye]			3.56281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23667855	Eh
Final Single Point Energy	-1406.3274414
Nuclear Repulsion	1925.96771609	Eh
Zero point vibrational energy	0.31175265	Eh
Dispersion correction	-0.085447086	Eh


Total enthalpy	-1405.99264165	Eh
Final Gibbs free energy	-1406.05716993	Eh

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